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|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 08:32:36
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/19-R4
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACTYR-R4.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACTYR-R4.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACTYR-R4.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.824
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 08:32:32
- NATOM = 44 NTYPES = 11 NBONH = 21 MBONA = 23
- NTHETH = 45 MTHETA = 31 NPHIH = 88 MPHIA = 72
- NHPARM = 0 NPARM = 0 NNB = 225 NRES = 3
- NBONA = 23 NTHETA = 31 NPHIA = 72 NUMBND = 18
- NUMANG = 33 NPTRA = 33 NATYP = 15 NPHB = 0
- IFBOX = 0 NMXRS = 22 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506613
- | Hollerith 137
- | Integer 28962
- | Max Pairs 946
- | nblistReal 528
- | nblist Int 1105056
- | Total 8396 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 111.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 111. NUM_NOSHAKE = 0 CORRECTED RNDFP = 111.
- | TOTAL # of degrees of freedom (RNDF) = 111.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 723
- | TOTAL SIZE OF NONBOND LIST = 723
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 355.73 PRESS = 0.0
- Etot = 1.1267 EKtot = 39.2335 EPtot = -38.1067
- BOND = 0.8039 ANGLE = 3.9154 DIHED = 12.3436
- 1-4 NB = 10.9152 1-4 EEL = 215.5205 VDWAALS = -4.3940
- EELEC = -277.2113 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.191706 -0.056974 -0.790582
- | RE_POSITION Moving by 0.456047 -0.860421 2.258547
- | RE_POSITION Moving by -0.095104 2.199634 0.194734
- | RE_POSITION Moving by -1.576483 -1.915404 -0.202255
- | RE_POSITION Moving by 0.537989 -2.199555 -1.993113
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 324.41 PRESS = 0.0
- Etot = -38.7143 EKtot = 35.7792 EPtot = -74.4935
- BOND = 6.8858 ANGLE = 22.3862 DIHED = 30.6341
- 1-4 NB = 9.1538 1-4 EEL = 216.6248 VDWAALS = -0.2207
- EELEC = -359.9576 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.029899 -0.025284 -1.739545
- | RE_POSITION Moving by -1.260568 0.640462 0.828148
- | RE_POSITION Moving by 0.650013 -3.189150 -0.126453
- | RE_POSITION Moving by -2.831272 -0.138769 -1.767633
- | RE_POSITION Moving by 0.443261 -0.205699 0.631520
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 323.48 PRESS = 0.0
- Etot = -37.8110 EKtot = 35.6758 EPtot = -73.4869
- BOND = 5.7262 ANGLE = 16.1407 DIHED = 29.9738
- 1-4 NB = 10.1376 1-4 EEL = 223.6752 VDWAALS = -0.3086
- EELEC = -358.8318 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.715788 -1.711818 0.596212
- | RE_POSITION Moving by -0.718945 0.292475 -0.129866
- | RE_POSITION Moving by 1.258012 2.824518 0.146662
- | RE_POSITION Moving by -0.613448 2.135211 0.734360
- | RE_POSITION Moving by 1.550995 1.350948 0.713280
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 213.54 PRESS = 0.0
- Etot = -43.9090 EKtot = 23.5510 EPtot = -67.4600
- BOND = 13.7692 ANGLE = 19.0240 DIHED = 31.1424
- 1-4 NB = 8.9537 1-4 EEL = 210.4320 VDWAALS = 0.3259
- EELEC = -351.1073 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.319811 0.336215 -1.574018
- | RE_POSITION Moving by 0.207264 -2.984310 -2.242668
- | RE_POSITION Moving by 2.129773 -0.648086 0.894931
- | RE_POSITION Moving by 0.903990 -1.839192 -0.084710
- | RE_POSITION Moving by 0.727869 0.380638 0.017525
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 312.34 PRESS = 0.0
- Etot = -36.3054 EKtot = 34.4478 EPtot = -70.7531
- BOND = 7.7142 ANGLE = 15.0725 DIHED = 39.2601
- 1-4 NB = 9.1029 1-4 EEL = 219.0426 VDWAALS = 5.0575
- EELEC = -366.0030 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.812339 0.847795 -0.126715
- | RE_POSITION Moving by -1.101369 -1.789915 -0.287031
- | RE_POSITION Moving by 0.787307 -0.114824 -1.099953
- | RE_POSITION Moving by -0.028796 -2.336130 -0.170877
- | RE_POSITION Moving by 0.447670 1.194284 -2.135446
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 264.19 PRESS = 0.0
- Etot = -32.4589 EKtot = 29.1372 EPtot = -61.5961
- BOND = 7.6218 ANGLE = 30.3106 DIHED = 30.1379
- 1-4 NB = 8.9716 1-4 EEL = 218.1064 VDWAALS = -2.3568
- EELEC = -354.3877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.635578 0.780206 -0.252292
- | RE_POSITION Moving by -1.444813 -1.030668 1.658380
- | RE_POSITION Moving by -2.377430 0.379616 0.702491
- | RE_POSITION Moving by -0.438249 1.060171 1.879186
- | RE_POSITION Moving by -0.517313 0.229748 3.520451
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 284.51 PRESS = 0.0
- Etot = -36.5046 EKtot = 31.3788 EPtot = -67.8834
- BOND = 7.7933 ANGLE = 17.6955 DIHED = 34.7052
- 1-4 NB = 10.1299 1-4 EEL = 215.9666 VDWAALS = 1.9139
- EELEC = -356.0877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.190783 -1.105367 -0.713770
- | RE_POSITION Moving by -1.818595 -2.575918 -0.264751
- | RE_POSITION Moving by -0.163039 -0.369101 0.273144
- | RE_POSITION Moving by -0.164864 1.027731 -1.042771
- | RE_POSITION Moving by 0.032549 0.499949 0.596670
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 293.86 PRESS = 0.0
- Etot = -35.8947 EKtot = 32.4098 EPtot = -68.3045
- BOND = 9.5193 ANGLE = 20.9083 DIHED = 33.6097
- 1-4 NB = 9.0523 1-4 EEL = 213.1709 VDWAALS = 6.6578
- EELEC = -361.2228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.821891 0.143384 -2.269363
- | RE_POSITION Moving by -1.004146 0.311140 1.931916
- | RE_POSITION Moving by 0.354521 0.080317 0.218908
- | RE_POSITION Moving by -0.103393 -0.366537 1.239047
- | RE_POSITION Moving by -1.390058 2.046990 -0.952294
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 320.64 PRESS = 0.0
- Etot = -38.2575 EKtot = 35.3629 EPtot = -73.6205
- BOND = 5.9066 ANGLE = 20.0268 DIHED = 33.4843
- 1-4 NB = 8.7457 1-4 EEL = 212.8129 VDWAALS = -0.5395
- EELEC = -354.0575 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.050467 -0.160721 1.402987
- | RE_POSITION Moving by 1.004415 0.885599 1.004507
- | RE_POSITION Moving by 3.262634 1.941792 1.589076
- | RE_POSITION Moving by 1.105441 -1.069505 -0.508442
- | RE_POSITION Moving by -0.198099 -1.228041 2.299514
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 311.20 PRESS = 0.0
- Etot = -39.0794 EKtot = 34.3224 EPtot = -73.4018
- BOND = 5.2020 ANGLE = 20.2966 DIHED = 30.8476
- 1-4 NB = 11.1314 1-4 EEL = 220.5212 VDWAALS = -4.7700
- EELEC = -356.6306 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.305374 0.866124 2.441240
- | RE_POSITION Moving by 1.287155 -0.791464 -1.121718
- | RE_POSITION Moving by 0.446517 -1.310467 -1.762096
- | RE_POSITION Moving by 0.281815 -0.516576 -0.185146
- | RE_POSITION Moving by 0.105963 0.853719 0.833246
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 310.80 PRESS = 0.0
- Etot = -29.2924 EKtot = 34.2780 EPtot = -63.5704
- BOND = 7.8878 ANGLE = 24.8202 DIHED = 34.3846
- 1-4 NB = 9.9812 1-4 EEL = 215.8491 VDWAALS = 0.8907
- EELEC = -357.3840 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.370836 2.713561 -0.868466
- | RE_POSITION Moving by 2.655975 0.372457 0.719131
- | RE_POSITION Moving by 2.277984 0.352118 -0.180472
- | RE_POSITION Moving by 2.631358 -3.015209 -1.017045
- | RE_POSITION Moving by 0.861797 -0.294788 -0.542978
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 321.08 PRESS = 0.0
- Etot = -27.8581 EKtot = 35.4114 EPtot = -63.2695
- BOND = 10.3621 ANGLE = 20.2832 DIHED = 28.9569
- 1-4 NB = 11.5880 1-4 EEL = 221.5272 VDWAALS = -3.2642
- EELEC = -352.7227 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.895796 0.253341 -0.933856
- | RE_POSITION Moving by -1.061615 0.124736 -1.791590
- | RE_POSITION Moving by -1.506663 0.652271 0.328927
- | RE_POSITION Moving by 0.831884 0.074543 0.593866
- | RE_POSITION Moving by -0.574513 -2.330927 2.925053
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 280.18 PRESS = 0.0
- Etot = -41.9165 EKtot = 30.9004 EPtot = -72.8169
- BOND = 5.4363 ANGLE = 19.7591 DIHED = 31.2329
- 1-4 NB = 8.8279 1-4 EEL = 214.9311 VDWAALS = -4.0320
- EELEC = -348.9722 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.652059 -0.967611 -0.193606
- | RE_POSITION Moving by -0.502007 -1.987395 -1.057127
- | RE_POSITION Moving by 0.813571 -1.147712 -1.542361
- | RE_POSITION Moving by 1.421535 0.003864 -0.591295
- | RE_POSITION Moving by -0.601348 -1.846549 1.766821
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 317.78 PRESS = 0.0
- Etot = -42.2340 EKtot = 35.0475 EPtot = -77.2815
- BOND = 10.3256 ANGLE = 13.7940 DIHED = 29.4558
- 1-4 NB = 8.3560 1-4 EEL = 216.6436 VDWAALS = -0.5396
- EELEC = -355.3170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.409445 1.155955 2.609247
- | RE_POSITION Moving by -0.486709 1.778929 0.128780
- | RE_POSITION Moving by -3.917255 0.997230 0.448080
- | RE_POSITION Moving by -1.223781 0.121964 -0.125768
- | RE_POSITION Moving by 2.187872 2.160060 0.677918
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 274.09 PRESS = 0.0
- Etot = -42.0953 EKtot = 30.2286 EPtot = -72.3240
- BOND = 11.5852 ANGLE = 15.7829 DIHED = 26.5611
- 1-4 NB = 11.3218 1-4 EEL = 222.2764 VDWAALS = 0.4788
- EELEC = -360.3301 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.624905 2.246689 -0.678566
- | RE_POSITION Moving by 0.235528 0.704530 -2.517401
- | RE_POSITION Moving by -0.270034 -0.071974 0.644562
- | RE_POSITION Moving by 0.994140 -0.228275 2.202897
- | RE_POSITION Moving by -2.713409 0.452794 0.298858
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 326.53 PRESS = 0.0
- Etot = -36.8483 EKtot = 36.0124 EPtot = -72.8607
- BOND = 6.3873 ANGLE = 17.7502 DIHED = 31.0676
- 1-4 NB = 10.9554 1-4 EEL = 221.6544 VDWAALS = 0.5358
- EELEC = -361.2115 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.684150 -2.906618 -0.287501
- | RE_POSITION Moving by -1.330764 0.740501 -1.833404
- | RE_POSITION Moving by -1.661677 2.224445 -1.040633
- | RE_POSITION Moving by -0.906081 1.150944 0.595853
- | RE_POSITION Moving by 0.764051 0.909905 0.200240
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 281.33 PRESS = 0.0
- Etot = -41.6949 EKtot = 31.0279 EPtot = -72.7228
- BOND = 7.0909 ANGLE = 18.7237 DIHED = 34.9949
- 1-4 NB = 9.5400 1-4 EEL = 215.7073 VDWAALS = -0.0311
- EELEC = -358.7484 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.650464 0.725366 1.876701
- | RE_POSITION Moving by 0.036208 0.443343 2.068331
- | RE_POSITION Moving by -1.485166 -0.528112 0.322901
- | RE_POSITION Moving by -0.767939 -1.609968 -0.139550
- | RE_POSITION Moving by 0.931685 -0.997598 1.371003
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 295.79 PRESS = 0.0
- Etot = -38.0324 EKtot = 32.6223 EPtot = -70.6546
- BOND = 8.2496 ANGLE = 22.3361 DIHED = 32.0193
- 1-4 NB = 7.3992 1-4 EEL = 213.2587 VDWAALS = -2.9797
- EELEC = -350.9378 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.285444 -0.745616 -1.480638
- | RE_POSITION Moving by -2.353587 -0.707171 -1.803228
- | RE_POSITION Moving by -3.383041 -1.162975 1.325737
- | RE_POSITION Moving by 0.809491 -2.816676 -1.492962
- | RE_POSITION Moving by 1.052270 -1.171429 -2.090115
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 246.14 PRESS = 0.0
- Etot = -42.6910 EKtot = 27.1463 EPtot = -69.8373
- BOND = 12.2442 ANGLE = 17.4110 DIHED = 32.3549
- 1-4 NB = 7.6470 1-4 EEL = 210.4328 VDWAALS = 0.0176
- EELEC = -349.9448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.972744 -0.145312 0.000264
- | RE_POSITION Moving by 1.859627 -0.613558 2.548814
- | RE_POSITION Moving by -0.033175 -0.264906 -0.930505
- | RE_POSITION Moving by -0.578699 0.236145 -1.045778
- | RE_POSITION Moving by 0.578398 0.245800 -0.224928
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 265.83 PRESS = 0.0
- Etot = -47.7814 EKtot = 29.3177 EPtot = -77.0990
- BOND = 5.7251 ANGLE = 17.9700 DIHED = 29.7880
- 1-4 NB = 9.5765 1-4 EEL = 216.3880 VDWAALS = 1.9888
- EELEC = -358.5356 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.118269 1.343304 -0.218950
- | RE_POSITION Moving by -0.253648 -0.152390 -1.663322
- | RE_POSITION Moving by -0.913576 -0.721734 -0.018868
- | RE_POSITION Moving by -0.513875 -0.398765 -0.211447
- | RE_POSITION Moving by 0.709611 1.340919 -0.094247
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 276.05 PRESS = 0.0
- Etot = -39.6973 EKtot = 30.4450 EPtot = -70.1423
- BOND = 6.3610 ANGLE = 24.8850 DIHED = 31.7973
- 1-4 NB = 8.3305 1-4 EEL = 216.5885 VDWAALS = -3.9024
- EELEC = -354.2022 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.599270 1.323311 -0.902819
- | RE_POSITION Moving by 4.041276 -0.649209 -0.411264
- | RE_POSITION Moving by 3.534749 -0.322033 -1.302741
- | RE_POSITION Moving by -0.380605 -0.173248 -0.731131
- | RE_POSITION Moving by 0.468547 0.072106 0.997926
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 299.15 PRESS = 0.0
- Etot = -30.3237 EKtot = 32.9933 EPtot = -63.3170
- BOND = 13.3531 ANGLE = 22.0192 DIHED = 33.1461
- 1-4 NB = 9.8356 1-4 EEL = 212.1521 VDWAALS = 0.6626
- EELEC = -354.4856 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.088161 2.039707 0.265200
- | RE_POSITION Moving by 1.048054 -2.574837 -1.393498
- | RE_POSITION Moving by -0.428374 -1.567495 -0.836015
- | RE_POSITION Moving by 1.105156 -1.930535 -1.321223
- | RE_POSITION Moving by -0.854324 1.900430 0.375284
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 314.88 PRESS = 0.0
- Etot = -28.4022 EKtot = 34.7280 EPtot = -63.1302
- BOND = 6.3533 ANGLE = 27.6410 DIHED = 33.6777
- 1-4 NB = 8.6577 1-4 EEL = 216.9369 VDWAALS = -0.3658
- EELEC = -356.0311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.754344 1.896020 2.528460
- | RE_POSITION Moving by -2.393174 0.062135 0.179047
- | RE_POSITION Moving by 1.336405 1.803985 1.080060
- | RE_POSITION Moving by -3.929125 0.937033 2.427895
- | RE_POSITION Moving by -0.303514 -1.338064 -0.742766
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 364.60 PRESS = 0.0
- Etot = -29.3325 EKtot = 40.2110 EPtot = -69.5434
- BOND = 10.8930 ANGLE = 17.6476 DIHED = 29.9600
- 1-4 NB = 9.4687 1-4 EEL = 216.9309 VDWAALS = -1.7415
- EELEC = -352.7021 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.371051 -1.723277 0.484342
- | RE_POSITION Moving by -1.248250 1.664187 -1.391109
- | RE_POSITION Moving by -1.592807 1.289861 -1.402169
- | RE_POSITION Moving by -1.321925 0.381577 0.395558
- | RE_POSITION Moving by 0.808829 2.530290 1.520131
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 299.32 PRESS = 0.0
- Etot = -35.8999 EKtot = 33.0122 EPtot = -68.9120
- BOND = 10.5329 ANGLE = 19.3347 DIHED = 39.0537
- 1-4 NB = 10.1656 1-4 EEL = 222.4695 VDWAALS = 0.9840
- EELEC = -371.4524 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.829114 -0.420262 -0.533772
- | RE_POSITION Moving by 0.228982 1.665073 0.222570
- | RE_POSITION Moving by -0.368764 -0.993904 0.600533
- | RE_POSITION Moving by 1.150891 1.195373 0.359599
- | RE_POSITION Moving by -0.764275 0.278077 -0.650471
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 295.95 PRESS = 0.0
- Etot = -32.3239 EKtot = 32.6399 EPtot = -64.9638
- BOND = 11.7984 ANGLE = 21.1140 DIHED = 28.9251
- 1-4 NB = 10.5903 1-4 EEL = 221.2750 VDWAALS = -2.3148
- EELEC = -356.3518 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.344925 0.168127 -0.566860
- | RE_POSITION Moving by -1.467147 -0.917469 -1.930912
- | RE_POSITION Moving by -0.197695 -0.057338 -2.355309
- | RE_POSITION Moving by -3.331774 -2.091329 0.156742
- | RE_POSITION Moving by 0.304868 0.452781 -2.062566
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 338.38 PRESS = 0.0
- Etot = -34.4863 EKtot = 37.3201 EPtot = -71.8064
- BOND = 7.1217 ANGLE = 17.6413 DIHED = 36.1037
- 1-4 NB = 8.0849 1-4 EEL = 209.9898 VDWAALS = -1.7270
- EELEC = -349.0209 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.957513 2.060127 -1.701253
- | RE_POSITION Moving by 0.183366 -1.712426 -0.135232
- | RE_POSITION Moving by -0.545333 -1.714055 0.448490
- | RE_POSITION Moving by 1.311701 -2.180555 0.733190
- | RE_POSITION Moving by 2.387728 -0.456750 -0.772468
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 300.89 PRESS = 0.0
- Etot = -37.0148 EKtot = 33.1846 EPtot = -70.1994
- BOND = 11.0523 ANGLE = 19.6352 DIHED = 31.7267
- 1-4 NB = 9.1384 1-4 EEL = 213.4095 VDWAALS = -1.2312
- EELEC = -353.9303 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.441748 0.472201 -0.457302
- | RE_POSITION Moving by -2.186258 0.061799 1.400778
- | RE_POSITION Moving by -1.833830 -1.914006 0.703707
- | RE_POSITION Moving by -3.729518 -0.321442 -0.991306
- | RE_POSITION Moving by 0.570161 -0.157544 1.042934
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 247.14 PRESS = 0.0
- Etot = -48.8326 EKtot = 27.2568 EPtot = -76.0894
- BOND = 3.9248 ANGLE = 21.1744 DIHED = 30.1538
- 1-4 NB = 9.1639 1-4 EEL = 210.9456 VDWAALS = -1.5010
- EELEC = -349.9509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.143538 -1.504526 -2.930571
- | RE_POSITION Moving by 3.257779 -0.844867 0.367851
- | RE_POSITION Moving by -1.930593 -1.476331 -0.095836
- | RE_POSITION Moving by -1.384014 -4.500978 1.461523
- | RE_POSITION Moving by 0.282897 1.497263 -0.648218
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 301.52 PRESS = 0.0
- Etot = -39.7780 EKtot = 33.2546 EPtot = -73.0326
- BOND = 5.5379 ANGLE = 20.0094 DIHED = 31.3286
- 1-4 NB = 9.1881 1-4 EEL = 216.5277 VDWAALS = -1.3887
- EELEC = -354.2356 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.711210 -0.868830 -0.116369
- | RE_POSITION Moving by -0.397840 0.429072 0.797220
- | RE_POSITION Moving by 0.317087 1.108008 -0.734541
- | RE_POSITION Moving by 0.470931 -1.899449 -1.018500
- | RE_POSITION Moving by 0.192396 0.423809 0.566803
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 250.18 PRESS = 0.0
- Etot = -43.7592 EKtot = 27.5924 EPtot = -71.3516
- BOND = 5.6677 ANGLE = 21.5363 DIHED = 28.2279
- 1-4 NB = 9.7595 1-4 EEL = 215.3388 VDWAALS = -3.1601
- EELEC = -348.7216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.498741 -0.889758 2.141131
- | RE_POSITION Moving by -1.293650 0.439714 0.644823
- | RE_POSITION Moving by -2.839497 2.374619 0.559567
- | RE_POSITION Moving by -1.149237 2.865075 0.065630
- | RE_POSITION Moving by 1.709755 1.834077 -0.557927
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 252.49 PRESS = 0.0
- Etot = -38.9991 EKtot = 27.8465 EPtot = -66.8457
- BOND = 6.7688 ANGLE = 24.2411 DIHED = 37.2912
- 1-4 NB = 9.5987 1-4 EEL = 222.1177 VDWAALS = 0.2491
- EELEC = -367.1123 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.220886 -0.103913 -2.328555
- | RE_POSITION Moving by 1.107395 -0.330118 0.066917
- | RE_POSITION Moving by 2.014291 -1.330910 1.139299
- | RE_POSITION Moving by -0.292699 -0.667604 -0.630903
- | RE_POSITION Moving by -0.484910 -0.127926 0.222239
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 279.74 PRESS = 0.0
- Etot = -41.2146 EKtot = 30.8524 EPtot = -72.0670
- BOND = 5.3304 ANGLE = 32.4728 DIHED = 27.7020
- 1-4 NB = 8.4127 1-4 EEL = 217.2022 VDWAALS = 0.1691
- EELEC = -363.3564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.025543 -2.354634 -1.792416
- | RE_POSITION Moving by 1.388230 -0.073379 -0.622093
- | RE_POSITION Moving by -1.157110 -0.447742 0.484419
- | RE_POSITION Moving by -2.239887 -1.383612 2.194430
- | RE_POSITION Moving by -0.292373 -2.112201 0.274823
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 284.58 PRESS = 0.0
- Etot = -43.4484 EKtot = 31.3859 EPtot = -74.8342
- BOND = 9.7489 ANGLE = 17.5756 DIHED = 29.9073
- 1-4 NB = 8.0576 1-4 EEL = 210.9223 VDWAALS = -1.3334
- EELEC = -349.7125 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.103062 1.287261 0.441648
- | RE_POSITION Moving by -2.819955 -0.640000 1.233880
- | RE_POSITION Moving by -1.626241 -0.597160 -2.064777
- | RE_POSITION Moving by -2.496281 -0.628654 1.649689
- | RE_POSITION Moving by 0.674767 0.487761 1.760030
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 293.43 PRESS = 0.0
- Etot = -44.5390 EKtot = 32.3620 EPtot = -76.9010
- BOND = 6.2226 ANGLE = 15.5638 DIHED = 29.8175
- 1-4 NB = 10.0809 1-4 EEL = 217.8882 VDWAALS = -2.5037
- EELEC = -353.9703 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.240827 -1.087640 0.774637
- | RE_POSITION Moving by 2.014895 -0.517882 -2.446267
- | RE_POSITION Moving by -0.174764 -5.583282 -1.169857
- | RE_POSITION Moving by -1.016868 -3.537732 0.753845
- | RE_POSITION Moving by 0.069861 -0.455385 2.150932
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 267.52 PRESS = 0.0
- Etot = -43.1371 EKtot = 29.5044 EPtot = -72.6415
- BOND = 5.8336 ANGLE = 20.8119 DIHED = 28.2187
- 1-4 NB = 9.1325 1-4 EEL = 217.9013 VDWAALS = 6.3278
- EELEC = -360.8673 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.718954 -0.118431 0.259845
- | RE_POSITION Moving by -1.641274 1.251435 -1.232930
- | RE_POSITION Moving by -1.329254 1.326902 0.350877
- | RE_POSITION Moving by 0.627929 1.108553 0.946467
- | RE_POSITION Moving by -0.626594 -1.208163 1.036759
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 260.24 PRESS = 0.0
- Etot = -30.3135 EKtot = 28.7016 EPtot = -59.0151
- BOND = 10.5803 ANGLE = 28.3493 DIHED = 36.2968
- 1-4 NB = 9.6475 1-4 EEL = 225.9260 VDWAALS = -0.0006
- EELEC = -369.8144 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.529473 -0.434085 -2.317141
- | RE_POSITION Moving by 0.102781 -1.343206 -0.124741
- | RE_POSITION Moving by -5.930479 -1.009749 0.996832
- | RE_POSITION Moving by 2.019352 1.179051 -1.377054
- | RE_POSITION Moving by 2.835818 0.483372 0.343806
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 327.63 PRESS = 0.0
- Etot = -33.2700 EKtot = 36.1338 EPtot = -69.4038
- BOND = 10.1657 ANGLE = 17.4195 DIHED = 35.0349
- 1-4 NB = 11.2244 1-4 EEL = 222.5799 VDWAALS = -3.6182
- EELEC = -362.2100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.871026 0.213280 0.749175
- | RE_POSITION Moving by 2.215005 0.753596 -0.481537
- | RE_POSITION Moving by 2.756140 1.007038 1.492147
- | RE_POSITION Moving by -2.010530 0.122443 1.815984
- | RE_POSITION Moving by -1.273991 3.558637 2.151283
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 286.29 PRESS = 0.0
- Etot = -35.9085 EKtot = 31.5751 EPtot = -67.4835
- BOND = 12.4368 ANGLE = 16.1064 DIHED = 35.0181
- 1-4 NB = 8.3887 1-4 EEL = 212.5074 VDWAALS = -2.6245
- EELEC = -349.3164 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.553478 -0.198350 0.165923
- | RE_POSITION Moving by 1.510888 -1.603578 -1.574782
- | RE_POSITION Moving by 1.366948 -1.003996 -1.216982
- | RE_POSITION Moving by -0.048593 0.953832 -1.222083
- | RE_POSITION Moving by 0.403342 0.298800 -2.298638
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 356.98 PRESS = 0.0
- Etot = -31.8050 EKtot = 39.3705 EPtot = -71.1755
- BOND = 7.1216 ANGLE = 22.4538 DIHED = 29.6765
- 1-4 NB = 9.2553 1-4 EEL = 221.2766 VDWAALS = -2.4574
- EELEC = -358.5019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.601211 -0.666413 -3.766523
- | RE_POSITION Moving by -0.465748 -0.135502 0.251768
- | RE_POSITION Moving by -2.743651 2.113610 0.453604
- | RE_POSITION Moving by -0.258150 0.422131 -1.606184
- | RE_POSITION Moving by 1.237707 0.679486 -0.639630
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 351.56 PRESS = 0.0
- Etot = -34.4364 EKtot = 38.7735 EPtot = -73.2099
- BOND = 9.8457 ANGLE = 16.3420 DIHED = 28.9013
- 1-4 NB = 8.5401 1-4 EEL = 213.8548 VDWAALS = 5.6340
- EELEC = -356.3277 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.126051 -1.403641 0.381970
- | RE_POSITION Moving by 2.173752 1.303860 1.494242
- | RE_POSITION Moving by 2.360517 -0.604437 -1.695318
- | RE_POSITION Moving by 2.076522 -0.907190 -0.662408
- | RE_POSITION Moving by -1.467293 -0.595203 -0.001403
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 406.08 PRESS = 0.0
- Etot = -30.2695 EKtot = 44.7866 EPtot = -75.0562
- BOND = 7.9140 ANGLE = 18.1155 DIHED = 29.0811
- 1-4 NB = 8.1752 1-4 EEL = 215.4294 VDWAALS = -1.5168
- EELEC = -352.2545 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.309315 -0.122199 0.534207
- | RE_POSITION Moving by -0.243712 -1.025497 -4.421267
- | RE_POSITION Moving by 0.637496 0.122935 -2.538330
- | RE_POSITION Moving by -0.774405 1.697190 -0.457153
- | RE_POSITION Moving by -1.751875 -3.128435 0.791259
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 273.26 PRESS = 0.0
- Etot = -35.1313 EKtot = 30.1380 EPtot = -65.2693
- BOND = 3.3155 ANGLE = 27.7069 DIHED = 34.2449
- 1-4 NB = 9.3238 1-4 EEL = 221.0805 VDWAALS = 2.1073
- EELEC = -363.0483 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.100483 -1.208380 1.174681
- | RE_POSITION Moving by -1.088185 -1.143247 1.662243
- | RE_POSITION Moving by -0.623588 -0.480077 -0.160476
- | RE_POSITION Moving by -1.244596 0.696823 -2.896091
- | RE_POSITION Moving by 2.156708 -0.400561 -0.697287
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 300.85 PRESS = 0.0
- Etot = -27.7975 EKtot = 33.1804 EPtot = -60.9778
- BOND = 12.2359 ANGLE = 23.0803 DIHED = 39.4790
- 1-4 NB = 9.9687 1-4 EEL = 220.7602 VDWAALS = -1.9353
- EELEC = -364.5666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.853034 -0.411876 0.959223
- | RE_POSITION Moving by 1.029328 -0.788989 0.519395
- | RE_POSITION Moving by 3.655783 1.031410 1.792828
- | RE_POSITION Moving by -0.493229 -0.073700 2.280335
- | RE_POSITION Moving by 1.523240 -3.989483 0.220855
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 312.04 PRESS = 0.0
- Etot = -42.8072 EKtot = 34.4148 EPtot = -77.2220
- BOND = 9.4850 ANGLE = 12.0577 DIHED = 28.2597
- 1-4 NB = 9.5676 1-4 EEL = 212.4386 VDWAALS = 3.8146
- EELEC = -352.8452 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.454388 -0.871596 -0.124643
- | RE_POSITION Moving by 0.276905 -0.644453 1.308433
- | RE_POSITION Moving by -0.770245 -0.533890 0.760924
- | RE_POSITION Moving by 2.454581 0.958778 -2.094866
- | RE_POSITION Moving by 1.083590 0.935554 -0.577769
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 246.56 PRESS = 0.0
- Etot = -40.6810 EKtot = 27.1927 EPtot = -67.8737
- BOND = 9.3958 ANGLE = 18.1075 DIHED = 37.0495
- 1-4 NB = 12.5792 1-4 EEL = 225.3632 VDWAALS = -2.9101
- EELEC = -367.4587 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.086465 0.159760 -0.184491
- | RE_POSITION Moving by -1.060277 -0.998079 -0.104449
- | RE_POSITION Moving by 1.380046 -1.559128 1.054069
- | RE_POSITION Moving by 0.007491 -0.966069 1.149271
- | RE_POSITION Moving by -1.519691 0.322014 0.361938
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 248.08 PRESS = 0.0
- Etot = -43.4570 EKtot = 27.3605 EPtot = -70.8175
- BOND = 9.2957 ANGLE = 18.8569 DIHED = 35.1825
- 1-4 NB = 7.9565 1-4 EEL = 210.1357 VDWAALS = 3.1075
- EELEC = -355.3522 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.593739 -0.430899 -0.598765
- | RE_POSITION Moving by -1.702894 -0.744578 0.300443
- | RE_POSITION Moving by -1.677516 -0.117533 0.089448
- | RE_POSITION Moving by 0.119588 -0.252506 1.578193
- | RE_POSITION Moving by 1.688229 0.336248 1.166863
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 239.06 PRESS = 0.0
- Etot = -40.4480 EKtot = 26.3654 EPtot = -66.8134
- BOND = 6.8906 ANGLE = 22.1192 DIHED = 34.7358
- 1-4 NB = 9.3969 1-4 EEL = 214.5067 VDWAALS = -5.5062
- EELEC = -348.9564 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.337303 -3.603154 0.716695
- | RE_POSITION Moving by -0.002341 -4.755193 0.898127
- | RE_POSITION Moving by 0.532521 1.500008 -1.622085
- | RE_POSITION Moving by 0.337079 0.482265 0.457942
- | RE_POSITION Moving by 0.522607 0.179608 -0.559102
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 237.52 PRESS = 0.0
- Etot = -46.9509 EKtot = 26.1956 EPtot = -73.1465
- BOND = 8.7183 ANGLE = 17.7777 DIHED = 30.5011
- 1-4 NB = 8.7138 1-4 EEL = 216.2335 VDWAALS = -3.2529
- EELEC = -351.8380 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.110247 -0.565192 -0.216210
- | RE_POSITION Moving by -1.366370 1.502031 0.336045
- | RE_POSITION Moving by 0.890557 -0.792154 0.146867
- | RE_POSITION Moving by 1.246854 -0.407551 0.468253
- | RE_POSITION Moving by 3.124188 0.457579 -0.489837
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 351.74 PRESS = 0.0
- Etot = -28.9945 EKtot = 38.7932 EPtot = -67.7877
- BOND = 7.0786 ANGLE = 23.7290 DIHED = 33.7721
- 1-4 NB = 8.7795 1-4 EEL = 217.3643 VDWAALS = -1.9772
- EELEC = -356.5340 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.914133 1.249551 -0.789770
- | RE_POSITION Moving by -1.041933 0.543683 -0.023927
- | RE_POSITION Moving by 0.736962 -1.246577 -0.100090
- | RE_POSITION Moving by 2.292535 0.327398 0.145011
- | RE_POSITION Moving by -1.340665 -2.073536 -1.329951
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 229.00 PRESS = 0.0
- Etot = -50.7196 EKtot = 25.2564 EPtot = -75.9759
- BOND = 3.1765 ANGLE = 18.8275 DIHED = 30.9048
- 1-4 NB = 7.9362 1-4 EEL = 213.8817 VDWAALS = -3.1150
- EELEC = -347.5877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.401056 -1.018521 -0.154149
- | RE_POSITION Moving by 0.939581 -0.333653 0.754667
- | RE_POSITION Moving by -0.435546 -0.412738 -0.904637
- | RE_POSITION Moving by -0.141184 0.244837 -2.355829
- | RE_POSITION Moving by 0.239795 -0.367663 0.631766
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 314.05 PRESS = 0.0
- Etot = -42.2157 EKtot = 34.6363 EPtot = -76.8520
- BOND = 5.2707 ANGLE = 18.1807 DIHED = 29.3634
- 1-4 NB = 8.8166 1-4 EEL = 217.3778 VDWAALS = -2.5816
- EELEC = -353.2795 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.688580 -1.440459 1.065470
- | RE_POSITION Moving by -1.396388 -0.192354 0.724530
- | RE_POSITION Moving by -0.194870 -2.803171 2.056239
- | RE_POSITION Moving by -1.411256 2.925997 -0.334956
- | RE_POSITION Moving by 0.330811 -1.442704 0.715126
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 223.71 PRESS = 0.0
- Etot = -42.2414 EKtot = 24.6724 EPtot = -66.9138
- BOND = 5.1186 ANGLE = 28.2834 DIHED = 30.4138
- 1-4 NB = 10.0350 1-4 EEL = 220.2471 VDWAALS = 2.9348
- EELEC = -363.9465 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.114794 1.291465 3.401534
- | RE_POSITION Moving by 1.782360 0.744910 -0.053174
- | RE_POSITION Moving by -0.902727 1.225581 -1.176680
- | RE_POSITION Moving by 0.644186 0.312539 -0.582106
- | RE_POSITION Moving by 0.588193 -0.599894 -0.016004
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 279.89 PRESS = 0.0
- Etot = -40.8406 EKtot = 30.8691 EPtot = -71.7096
- BOND = 10.2268 ANGLE = 19.3975 DIHED = 31.9374
- 1-4 NB = 9.8944 1-4 EEL = 213.7864 VDWAALS = -0.6873
- EELEC = -356.2647 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.759502 0.536482 -2.353586
- | RE_POSITION Moving by 1.536366 -1.117384 -0.856177
- | RE_POSITION Moving by -0.912243 -1.813730 -0.885395
- | RE_POSITION Moving by -3.313322 -1.809469 1.696937
- | RE_POSITION Moving by -1.987305 -1.089491 0.510102
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 259.53 PRESS = 0.0
- Etot = -39.9988 EKtot = 28.6228 EPtot = -68.6216
- BOND = 13.8064 ANGLE = 15.3920 DIHED = 26.5494
- 1-4 NB = 10.2501 1-4 EEL = 215.8684 VDWAALS = -4.2984
- EELEC = -346.1896 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.981693 0.434061 0.081477
- | RE_POSITION Moving by 0.329062 -1.184759 -1.504230
- | RE_POSITION Moving by -0.561411 -2.022478 0.230204
- | RE_POSITION Moving by 2.172928 -0.516177 -1.120346
- | RE_POSITION Moving by 2.176476 -0.394310 -1.517302
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 243.16 PRESS = 0.0
- Etot = -39.5639 EKtot = 26.8181 EPtot = -66.3820
- BOND = 9.8219 ANGLE = 25.8145 DIHED = 30.4128
- 1-4 NB = 7.9186 1-4 EEL = 217.0995 VDWAALS = -0.2804
- EELEC = -357.1690 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.080949 1.178106 -1.214806
- | RE_POSITION Moving by -1.669506 -1.835633 1.305317
- | RE_POSITION Moving by -0.339569 0.656047 -1.308793
- | RE_POSITION Moving by 0.565318 -0.040832 0.819952
- | RE_POSITION Moving by 1.196996 0.838830 1.007475
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 266.44 PRESS = 0.0
- Etot = -40.1936 EKtot = 29.3852 EPtot = -69.5788
- BOND = 7.2680 ANGLE = 16.7087 DIHED = 38.4586
- 1-4 NB = 8.7826 1-4 EEL = 215.1122 VDWAALS = 0.8811
- EELEC = -356.7900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.133271 0.049309 -0.447307
- | RE_POSITION Moving by -0.891118 -0.382201 0.435211
- | RE_POSITION Moving by 1.044837 -1.338112 0.304764
- | RE_POSITION Moving by -0.226277 -1.136424 0.172137
- | RE_POSITION Moving by -0.516933 1.080408 -1.877468
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 236.59 PRESS = 0.0
- Etot = -43.9604 EKtot = 26.0936 EPtot = -70.0540
- BOND = 6.9965 ANGLE = 16.1733 DIHED = 32.8776
- 1-4 NB = 10.3854 1-4 EEL = 216.8790 VDWAALS = -1.6330
- EELEC = -351.7328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.163522 1.562635 -0.875566
- | RE_POSITION Moving by -1.147824 1.345545 -0.355383
- | RE_POSITION Moving by -3.097911 -0.742674 -1.090399
- | RE_POSITION Moving by 0.190788 1.167144 -2.433933
- | RE_POSITION Moving by 0.799086 0.719852 -2.135886
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 371.86 PRESS = 0.0
- Etot = -28.9095 EKtot = 41.0123 EPtot = -69.9218
- BOND = 8.5264 ANGLE = 19.3976 DIHED = 27.4645
- 1-4 NB = 11.4303 1-4 EEL = 222.8381 VDWAALS = -0.5470
- EELEC = -359.0317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.023964 -0.727640 -1.392690
- | RE_POSITION Moving by -3.156818 3.323136 2.015386
- | RE_POSITION Moving by -0.103007 1.519684 -0.890157
- | RE_POSITION Moving by 1.043041 1.871626 0.489614
- | RE_POSITION Moving by 1.395084 0.918804 -1.316456
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 279.17 PRESS = 0.0
- Etot = -36.7201 EKtot = 30.7890 EPtot = -67.5090
- BOND = 11.7178 ANGLE = 21.8929 DIHED = 30.3300
- 1-4 NB = 9.4296 1-4 EEL = 216.8239 VDWAALS = -3.8616
- EELEC = -353.8416 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.742497 -1.822545 0.769660
- | RE_POSITION Moving by -1.190376 0.450703 0.011225
- | RE_POSITION Moving by 1.195624 0.803804 -1.299681
- | RE_POSITION Moving by -1.195186 0.277677 0.076169
- | RE_POSITION Moving by -1.761399 0.629458 0.198841
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 281.47 PRESS = 0.0
- Etot = -38.1249 EKtot = 31.0436 EPtot = -69.1685
- BOND = 9.8992 ANGLE = 15.5497 DIHED = 31.7182
- 1-4 NB = 8.4382 1-4 EEL = 218.8061 VDWAALS = 0.2073
- EELEC = -353.7873 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.817698 0.117436 0.468331
- | RE_POSITION Moving by -3.934103 -2.925555 -0.803691
- | RE_POSITION Moving by 1.497075 -0.393421 1.065423
- | RE_POSITION Moving by 0.712388 -0.741524 -2.778644
- | RE_POSITION Moving by 2.298156 0.148002 -1.601274
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 293.20 PRESS = 0.0
- Etot = -27.1794 EKtot = 32.3366 EPtot = -59.5160
- BOND = 7.5510 ANGLE = 29.7545 DIHED = 33.3024
- 1-4 NB = 7.4923 1-4 EEL = 210.8606 VDWAALS = -0.9074
- EELEC = -347.5694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.221346 -0.125990 0.349032
- | RE_POSITION Moving by -1.430286 0.895889 -0.995636
- | RE_POSITION Moving by 0.102075 1.941435 0.724676
- | RE_POSITION Moving by 1.020347 1.235186 2.847191
- | RE_POSITION Moving by -1.159615 0.463021 1.774206
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 415.05 PRESS = 0.0
- Etot = -6.9290 EKtot = 45.7758 EPtot = -52.7049
- BOND = 13.6889 ANGLE = 25.6984 DIHED = 35.9506
- 1-4 NB = 8.7121 1-4 EEL = 214.8179 VDWAALS = 5.2696
- EELEC = -356.8422 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.125862 -0.358275 0.785122
- | RE_POSITION Moving by -0.831096 3.871148 1.004828
- | RE_POSITION Moving by 0.442470 -0.062608 -0.310957
- | RE_POSITION Moving by 2.415262 -1.974575 0.683818
- | RE_POSITION Moving by 1.226165 2.748824 2.122957
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 293.40 PRESS = 0.0
- Etot = -42.9730 EKtot = 32.3587 EPtot = -75.3317
- BOND = 7.3433 ANGLE = 17.0095 DIHED = 30.9725
- 1-4 NB = 8.6644 1-4 EEL = 217.6751 VDWAALS = -0.4902
- EELEC = -356.5063 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.010280 -1.815420 2.325589
- | RE_POSITION Moving by 1.198641 1.070580 1.788564
- | RE_POSITION Moving by 1.924804 0.209750 1.222266
- | RE_POSITION Moving by 0.371578 1.550740 -1.495252
- | RE_POSITION Moving by -1.338636 -1.966899 -0.249265
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 289.93 PRESS = 0.0
- Etot = -41.1187 EKtot = 31.9765 EPtot = -73.0952
- BOND = 8.0384 ANGLE = 16.6389 DIHED = 29.2416
- 1-4 NB = 11.6124 1-4 EEL = 224.1191 VDWAALS = 1.0521
- EELEC = -363.7977 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.016291 -0.121946 1.542223
- | RE_POSITION Moving by -0.669935 0.956463 0.064688
- | RE_POSITION Moving by -1.010754 1.969171 3.617681
- | RE_POSITION Moving by -0.814478 2.764388 2.662569
- | RE_POSITION Moving by -0.950870 -0.384162 1.220333
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 350.31 PRESS = 0.0
- Etot = -37.8100 EKtot = 38.6356 EPtot = -76.4456
- BOND = 5.5952 ANGLE = 14.6765 DIHED = 35.1868
- 1-4 NB = 9.1309 1-4 EEL = 214.2697 VDWAALS = 0.5781
- EELEC = -355.8828 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.215496 2.148110 0.918924
- | RE_POSITION Moving by -0.576585 1.526110 1.850317
- | RE_POSITION Moving by 1.738664 -1.360674 -0.615234
- | RE_POSITION Moving by 0.106576 1.407210 0.026390
- | RE_POSITION Moving by 0.115672 -0.426480 -0.705130
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 377.76 PRESS = 0.0
- Etot = -29.9062 EKtot = 41.6626 EPtot = -71.5688
- BOND = 9.0404 ANGLE = 22.4338 DIHED = 29.5143
- 1-4 NB = 7.7650 1-4 EEL = 218.6250 VDWAALS = -1.3507
- EELEC = -357.5966 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.960598 -0.648222 0.873433
- | RE_POSITION Moving by -0.651306 -0.344345 1.687279
- | RE_POSITION Moving by -0.380458 -2.744305 -0.112943
- | RE_POSITION Moving by -1.086122 -0.635655 1.093170
- | RE_POSITION Moving by -0.795578 1.187370 2.623255
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 279.42 PRESS = 0.0
- Etot = -32.8097 EKtot = 30.8170 EPtot = -63.6267
- BOND = 7.5935 ANGLE = 23.8281 DIHED = 32.5955
- 1-4 NB = 11.8789 1-4 EEL = 215.5904 VDWAALS = 3.6911
- EELEC = -358.8042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.604213 1.366462 0.393751
- | RE_POSITION Moving by 0.422574 0.996655 -0.026877
- | RE_POSITION Moving by 0.240201 -5.018723 1.727423
- | RE_POSITION Moving by 1.711727 -1.825844 -0.807593
- | RE_POSITION Moving by -1.949872 0.731686 -0.603103
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 218.17 PRESS = 0.0
- Etot = -50.6865 EKtot = 24.0613 EPtot = -74.7478
- BOND = 7.3773 ANGLE = 18.0414 DIHED = 30.4060
- 1-4 NB = 8.3062 1-4 EEL = 216.4398 VDWAALS = -1.7610
- EELEC = -353.5577 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.323025 -3.094516 -0.862539
- | RE_POSITION Moving by 1.910037 -1.194496 0.148253
- | RE_POSITION Moving by 3.596581 -0.635044 0.687278
- | RE_POSITION Moving by -1.641034 0.100798 2.700120
- | RE_POSITION Moving by -0.320704 -0.229450 0.943449
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 304.07 PRESS = 0.0
- Etot = -33.9026 EKtot = 33.5355 EPtot = -67.4381
- BOND = 8.7553 ANGLE = 16.6377 DIHED = 36.9110
- 1-4 NB = 9.1166 1-4 EEL = 219.2635 VDWAALS = 5.1492
- EELEC = -363.2714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.147497 -3.123640 -0.322966
- | RE_POSITION Moving by 0.797808 -2.340939 0.611108
- | RE_POSITION Moving by -0.446741 -1.308848 -1.128735
- | RE_POSITION Moving by 2.840703 -0.798343 1.972849
- | RE_POSITION Moving by 0.665651 0.134185 -0.366015
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 272.61 PRESS = 0.0
- Etot = -42.8839 EKtot = 30.0657 EPtot = -72.9496
- BOND = 11.9242 ANGLE = 14.9978 DIHED = 28.3335
- 1-4 NB = 8.2703 1-4 EEL = 216.6269 VDWAALS = -1.1624
- EELEC = -351.9399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.734070 1.378040 -0.794464
- | RE_POSITION Moving by -0.038804 0.834077 0.029640
- | RE_POSITION Moving by -1.069524 -0.167129 0.438079
- | RE_POSITION Moving by -0.964443 0.883229 -0.245446
- | RE_POSITION Moving by 0.398078 1.847352 -2.444714
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 298.14 PRESS = 0.0
- Etot = -36.7674 EKtot = 32.8817 EPtot = -69.6491
- BOND = 7.3369 ANGLE = 22.9656 DIHED = 31.2542
- 1-4 NB = 10.4105 1-4 EEL = 218.3794 VDWAALS = 2.6278
- EELEC = -362.6235 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.289150 -0.381616 1.181289
- | RE_POSITION Moving by -1.566608 -1.331440 -1.509694
- | RE_POSITION Moving by -1.243466 0.072008 -1.263700
- | RE_POSITION Moving by -0.992116 0.479702 0.538065
- | RE_POSITION Moving by -1.294994 1.210562 1.661798
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 315.11 PRESS = 0.0
- Etot = -28.9359 EKtot = 34.7528 EPtot = -63.6887
- BOND = 12.7083 ANGLE = 20.4095 DIHED = 29.1048
- 1-4 NB = 7.1515 1-4 EEL = 216.3542 VDWAALS = 1.3257
- EELEC = -350.7426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.909398 -0.202357 1.212881
- | RE_POSITION Moving by 0.651476 -2.273142 1.860519
- | RE_POSITION Moving by 0.221025 0.540130 1.429855
- | RE_POSITION Moving by 0.097985 0.751625 0.336795
- | RE_POSITION Moving by -1.360553 -0.592164 -0.644776
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 349.80 PRESS = 0.0
- Etot = -28.9863 EKtot = 38.5792 EPtot = -67.5655
- BOND = 8.5043 ANGLE = 16.8786 DIHED = 39.6013
- 1-4 NB = 11.0401 1-4 EEL = 222.3313 VDWAALS = -0.0638
- EELEC = -365.8572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.404891 -1.653231 0.645940
- | RE_POSITION Moving by 2.496985 -1.882277 -1.442749
- | RE_POSITION Moving by 0.292534 -0.370080 -0.724619
- | RE_POSITION Moving by -0.657925 -0.586940 0.771610
- | RE_POSITION Moving by -0.253864 0.030048 -0.994557
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 217.73 PRESS = 0.0
- Etot = -46.4540 EKtot = 24.0136 EPtot = -70.4676
- BOND = 5.8877 ANGLE = 18.0866 DIHED = 30.3664
- 1-4 NB = 11.2929 1-4 EEL = 222.6714 VDWAALS = -1.8324
- EELEC = -356.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.623849 0.897532 -1.461165
- | RE_POSITION Moving by -1.248974 1.868918 0.638227
- | RE_POSITION Moving by -1.995192 -0.471223 -1.775639
- | RE_POSITION Moving by 0.192541 -1.301963 -1.380936
- | RE_POSITION Moving by -1.631179 0.093499 -0.242263
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 299.12 PRESS = 0.0
- Etot = -32.3912 EKtot = 32.9902 EPtot = -65.3814
- BOND = 5.5500 ANGLE = 18.9142 DIHED = 39.9042
- 1-4 NB = 10.9284 1-4 EEL = 212.3772 VDWAALS = 1.1086
- EELEC = -354.1638 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.050054 -0.389663 -0.063462
- | RE_POSITION Moving by 0.502770 -0.119195 0.630484
- | RE_POSITION Moving by -0.044852 -1.115210 0.148668
- | RE_POSITION Moving by -0.713138 -1.100947 0.234905
- | RE_POSITION Moving by 0.220409 -0.393919 -1.815346
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 334.68 PRESS = 0.0
- Etot = -25.1765 EKtot = 36.9114 EPtot = -62.0879
- BOND = 6.8070 ANGLE = 24.4414 DIHED = 32.9953
- 1-4 NB = 8.5555 1-4 EEL = 209.9328 VDWAALS = -2.4668
- EELEC = -342.3531 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.313158 -0.745081 -0.879335
- | RE_POSITION Moving by -2.834246 1.453395 0.941086
- | RE_POSITION Moving by 0.535367 -0.428464 2.579256
- | RE_POSITION Moving by 3.937219 0.258583 -0.538017
- | RE_POSITION Moving by 1.233373 -0.489582 -1.755902
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 307.73 PRESS = 0.0
- Etot = -31.7653 EKtot = 33.9390 EPtot = -65.7043
- BOND = 15.9062 ANGLE = 17.7331 DIHED = 32.8603
- 1-4 NB = 8.5165 1-4 EEL = 218.4011 VDWAALS = 0.5439
- EELEC = -359.6653 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.694201 -0.202064 -0.405337
- | RE_POSITION Moving by 0.110328 0.749470 -0.909844
- | RE_POSITION Moving by -1.281062 0.362769 0.328572
- | RE_POSITION Moving by -0.592927 0.878334 -0.456049
- | RE_POSITION Moving by -1.142002 1.930843 -3.188462
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 334.62 PRESS = 0.0
- Etot = -42.4088 EKtot = 36.9055 EPtot = -79.3143
- BOND = 6.7359 ANGLE = 12.8948 DIHED = 31.5105
- 1-4 NB = 9.0377 1-4 EEL = 210.8163 VDWAALS = 5.1611
- EELEC = -355.4706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.155389 -0.808798 -1.620669
- | RE_POSITION Moving by 2.212469 0.945564 -2.061371
- | RE_POSITION Moving by 0.065095 1.137430 -1.354376
- | RE_POSITION Moving by -3.228409 2.082867 -1.973830
- | RE_POSITION Moving by -1.397523 0.923384 1.956894
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 267.61 PRESS = 0.0
- Etot = -37.6666 EKtot = 29.5141 EPtot = -67.1807
- BOND = 10.7953 ANGLE = 13.9556 DIHED = 37.7475
- 1-4 NB = 9.0762 1-4 EEL = 222.6551 VDWAALS = -0.2082
- EELEC = -361.2024 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.026505 0.780916 0.393894
- | RE_POSITION Moving by -2.825652 0.044545 -0.148556
- | RE_POSITION Moving by -1.410410 -0.534264 0.398692
- | RE_POSITION Moving by -0.399675 0.711459 -1.409333
- | RE_POSITION Moving by -2.212932 -0.373692 -0.047838
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 293.00 PRESS = 0.0
- Etot = -35.5297 EKtot = 32.3152 EPtot = -67.8449
- BOND = 8.7258 ANGLE = 16.2449 DIHED = 29.2942
- 1-4 NB = 11.5656 1-4 EEL = 219.7286 VDWAALS = 0.8371
- EELEC = -354.2412 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.213947 -0.471544 -1.209615
- | RE_POSITION Moving by -0.577212 0.746068 0.166300
- | RE_POSITION Moving by -1.747474 1.865542 0.577430
- | RE_POSITION Moving by 1.254363 0.704576 2.015154
- | RE_POSITION Moving by 2.738615 -0.900101 -0.275819
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 337.27 PRESS = 0.0
- Etot = -32.3548 EKtot = 37.1969 EPtot = -69.5517
- BOND = 5.1456 ANGLE = 24.8878 DIHED = 30.4784
- 1-4 NB = 9.5518 1-4 EEL = 216.3034 VDWAALS = 0.6364
- EELEC = -356.5551 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.211600 1.628026 1.763139
- | RE_POSITION Moving by 0.423646 1.569157 -0.370463
- | RE_POSITION Moving by 0.375037 2.217329 -0.635910
- | RE_POSITION Moving by 0.292059 0.620720 0.913403
- | RE_POSITION Moving by -0.341662 -0.699171 0.514043
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 265.20 PRESS = 0.0
- Etot = -39.6764 EKtot = 29.2481 EPtot = -68.9246
- BOND = 7.0761 ANGLE = 14.5360 DIHED = 40.5423
- 1-4 NB = 10.9805 1-4 EEL = 217.8947 VDWAALS = -2.2410
- EELEC = -357.7132 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.491945 0.499386 -1.806742
- | RE_POSITION Moving by -0.326001 2.302107 0.784635
- | RE_POSITION Moving by -0.595917 2.163516 1.161516
- | RE_POSITION Moving by 0.488021 1.629988 0.740299
- | RE_POSITION Moving by 3.043477 1.308028 0.633309
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 350.34 PRESS = 0.0
- Etot = -22.2688 EKtot = 38.6382 EPtot = -60.9070
- BOND = 6.4771 ANGLE = 24.7943 DIHED = 32.2717
- 1-4 NB = 10.2006 1-4 EEL = 218.6181 VDWAALS = 2.2845
- EELEC = -355.5534 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.280246 2.082525 1.507733
- | RE_POSITION Moving by 0.280300 -1.581628 -0.005906
- | RE_POSITION Moving by -1.184468 -0.075656 0.722273
- | RE_POSITION Moving by -2.937824 -0.474528 1.253633
- | RE_POSITION Moving by -2.514436 1.280501 -0.033956
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 292.47 PRESS = 0.0
- Etot = -34.8690 EKtot = 32.2559 EPtot = -67.1248
- BOND = 6.3401 ANGLE = 20.1403 DIHED = 35.8253
- 1-4 NB = 11.0946 1-4 EEL = 212.4065 VDWAALS = 5.7934
- EELEC = -358.7251 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.318645 -0.337705 -1.352768
- | RE_POSITION Moving by -0.429137 -2.624502 0.528306
- | RE_POSITION Moving by 0.558111 -1.825618 3.117600
- | RE_POSITION Moving by 0.895403 -1.412335 4.554857
- | RE_POSITION Moving by -1.180979 -1.804059 -0.034720
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 311.50 PRESS = 0.0
- Etot = -30.4976 EKtot = 34.3554 EPtot = -64.8530
- BOND = 5.9328 ANGLE = 26.5692 DIHED = 34.0939
- 1-4 NB = 9.7746 1-4 EEL = 224.1765 VDWAALS = -0.5087
- EELEC = -364.8913 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.257350 0.037205 0.064532
- | RE_POSITION Moving by 1.836213 -0.981604 -1.358555
- | RE_POSITION Moving by -0.875903 -0.145828 -1.344556
- | RE_POSITION Moving by -1.057951 -1.213404 1.889491
- | RE_POSITION Moving by -1.673767 -0.538683 -2.936832
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 258.83 PRESS = 0.0
- Etot = -38.8869 EKtot = 28.5459 EPtot = -67.4328
- BOND = 11.9115 ANGLE = 28.7673 DIHED = 29.7501
- 1-4 NB = 6.0815 1-4 EEL = 206.9306 VDWAALS = -2.8107
- EELEC = -348.0631 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.819974 -0.662369 -0.325523
- | RE_POSITION Moving by 0.402317 -0.883343 -1.708181
- | RE_POSITION Moving by -0.312929 0.578645 -0.628906
- | RE_POSITION Moving by -0.613841 2.737009 -1.900280
- | RE_POSITION Moving by 1.703017 0.586384 -0.380136
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 270.71 PRESS = 0.0
- Etot = -46.3856 EKtot = 29.8559 EPtot = -76.2415
- BOND = 6.5117 ANGLE = 18.2578 DIHED = 31.2345
- 1-4 NB = 7.6969 1-4 EEL = 210.4012 VDWAALS = -4.6094
- EELEC = -345.7342 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.296423 -0.122325 -2.381475
- | RE_POSITION Moving by -1.258503 -0.751868 0.312897
- | RE_POSITION Moving by -0.806083 -1.033704 0.907723
- | RE_POSITION Moving by -0.391804 1.388042 -0.591918
- | RE_POSITION Moving by -2.170325 0.274613 0.671302
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 313.67 PRESS = 0.0
- Etot = -35.0085 EKtot = 34.5948 EPtot = -69.6033
- BOND = 7.2241 ANGLE = 19.3577 DIHED = 33.8377
- 1-4 NB = 10.7155 1-4 EEL = 216.4160 VDWAALS = -1.1228
- EELEC = -356.0316 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.489563 -0.910464 -0.351941
- | RE_POSITION Moving by -0.992331 -1.648191 0.210149
- | RE_POSITION Moving by 0.001878 0.420601 -2.518991
- | RE_POSITION Moving by -0.880803 2.039042 -0.804574
- | RE_POSITION Moving by -1.232584 0.854273 0.894326
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 278.26 PRESS = 0.0
- Etot = -43.3811 EKtot = 30.6888 EPtot = -74.0699
- BOND = 10.8944 ANGLE = 16.4429 DIHED = 30.1539
- 1-4 NB = 8.3999 1-4 EEL = 214.5115 VDWAALS = -1.2402
- EELEC = -353.2323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.346490 -2.398642 2.052042
- | RE_POSITION Moving by -1.662067 2.019615 2.083061
- | RE_POSITION Moving by -0.947621 1.407188 0.084132
- | RE_POSITION Moving by -1.395394 0.081005 1.284789
- | RE_POSITION Moving by -0.651611 -2.734492 1.667808
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 275.74 PRESS = 0.0
- Etot = -40.5398 EKtot = 30.4107 EPtot = -70.9505
- BOND = 8.3105 ANGLE = 20.0004 DIHED = 31.8942
- 1-4 NB = 9.1467 1-4 EEL = 214.2367 VDWAALS = 0.9255
- EELEC = -355.4645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.714257 0.517828 0.486565
- | RE_POSITION Moving by 1.537304 0.205206 0.879684
- | RE_POSITION Moving by 1.264740 0.119105 0.636071
- | RE_POSITION Moving by -2.503071 -0.037807 -0.964066
- | RE_POSITION Moving by 1.040301 -2.794833 -2.435451
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 360.62 PRESS = 0.0
- Etot = -30.2708 EKtot = 39.7729 EPtot = -70.0436
- BOND = 10.2486 ANGLE = 18.9709 DIHED = 30.8979
- 1-4 NB = 7.4071 1-4 EEL = 212.1317 VDWAALS = -2.0589
- EELEC = -347.6410 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.615508 -1.339978 -0.007916
- | RE_POSITION Moving by 1.375324 -1.428469 1.311047
- | RE_POSITION Moving by 1.429623 0.064328 -0.104666
- | RE_POSITION Moving by -0.821976 -0.432772 0.498299
- | RE_POSITION Moving by -1.269704 -0.625957 1.595185
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 287.78 PRESS = 0.0
- Etot = -37.6945 EKtot = 31.7395 EPtot = -69.4340
- BOND = 7.3928 ANGLE = 19.7657 DIHED = 35.8051
- 1-4 NB = 7.9347 1-4 EEL = 220.2099 VDWAALS = -2.9284
- EELEC = -357.6138 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.539731 0.178791 0.014408
- | RE_POSITION Moving by 0.447924 -1.161504 0.675009
- | RE_POSITION Moving by -0.899672 -1.456596 0.653491
- | RE_POSITION Moving by -0.038766 -1.680132 1.896931
- | RE_POSITION Moving by -0.370640 -0.367868 0.262832
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 263.85 PRESS = 0.0
- Etot = -41.1636 EKtot = 29.0995 EPtot = -70.2631
- BOND = 10.1129 ANGLE = 22.5501 DIHED = 29.8995
- 1-4 NB = 7.8291 1-4 EEL = 213.9475 VDWAALS = 3.0809
- EELEC = -357.6830 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.652496 -1.177322 0.659011
- | RE_POSITION Moving by 1.909921 -0.655234 -1.626524
- | RE_POSITION Moving by -0.519807 0.506943 -3.211467
- | RE_POSITION Moving by -3.333379 -0.052280 0.187011
- | RE_POSITION Moving by -2.161218 -1.243052 0.270574
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 345.24 PRESS = 0.0
- Etot = -35.5300 EKtot = 38.0764 EPtot = -73.6064
- BOND = 4.1343 ANGLE = 19.7588 DIHED = 32.5601
- 1-4 NB = 10.3400 1-4 EEL = 216.9053 VDWAALS = -0.6565
- EELEC = -356.6483 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.613864 -2.840183 -1.219909
- | RE_POSITION Moving by -1.519002 -0.524045 0.205465
- | RE_POSITION Moving by 0.125243 -2.026151 0.648561
- | RE_POSITION Moving by -1.341020 0.652907 2.399495
- | RE_POSITION Moving by 0.438155 -1.918514 0.865003
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 306.12 PRESS = 0.0
- Etot = -35.7636 EKtot = 33.7615 EPtot = -69.5252
- BOND = 8.4287 ANGLE = 23.5872 DIHED = 31.8161
- 1-4 NB = 8.8395 1-4 EEL = 212.1598 VDWAALS = 1.8900
- EELEC = -356.2466 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.634115 -1.258041 -0.309253
- | RE_POSITION Moving by 1.070033 1.021957 -0.176599
- | RE_POSITION Moving by 1.700233 0.935661 0.912286
- | RE_POSITION Moving by -0.240923 -1.394052 -1.592464
- | RE_POSITION Moving by 0.984083 -0.860438 0.778342
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 289.95 PRESS = 0.0
- Etot = -32.7397 EKtot = 31.9784 EPtot = -64.7181
- BOND = 9.5846 ANGLE = 24.2484 DIHED = 40.4825
- 1-4 NB = 10.0127 1-4 EEL = 216.5156 VDWAALS = -4.0074
- EELEC = -361.5546 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.004828 -1.056400 0.749687
- | RE_POSITION Moving by 0.465824 -1.226553 -0.115932
- | RE_POSITION Moving by 1.566080 0.712074 0.409161
- | RE_POSITION Moving by -0.331528 0.862013 -1.632788
- | RE_POSITION Moving by 0.383095 0.234174 0.386374
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 272.77 PRESS = 0.0
- Etot = -45.7438 EKtot = 30.0838 EPtot = -75.8276
- BOND = 11.3544 ANGLE = 13.2661 DIHED = 32.9784
- 1-4 NB = 8.3421 1-4 EEL = 217.8221 VDWAALS = 0.3217
- EELEC = -359.9124 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.437726 -1.371427 1.621452
- | RE_POSITION Moving by -1.531348 -0.407480 0.939109
- | RE_POSITION Moving by 0.095502 1.056580 0.866845
- | RE_POSITION Moving by -0.159753 0.872557 1.144133
- | RE_POSITION Moving by 0.373502 1.223573 -0.550896
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 290.21 PRESS = 0.0
- Etot = -38.9025 EKtot = 32.0070 EPtot = -70.9095
- BOND = 10.6345 ANGLE = 18.4411 DIHED = 32.4431
- 1-4 NB = 6.4231 1-4 EEL = 216.9213 VDWAALS = -4.3403
- EELEC = -351.4324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.470261 -1.309475 -2.468400
- | RE_POSITION Moving by -1.555940 0.550315 -1.487441
- | RE_POSITION Moving by -1.812794 0.210631 -2.790312
- | RE_POSITION Moving by -1.111063 2.627096 -0.463139
- | RE_POSITION Moving by -0.027978 0.275902 -1.713061
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 290.29 PRESS = 0.0
- Etot = -41.1663 EKtot = 32.0155 EPtot = -73.1818
- BOND = 5.5562 ANGLE = 23.1189 DIHED = 31.8463
- 1-4 NB = 8.1711 1-4 EEL = 216.7531 VDWAALS = 0.9575
- EELEC = -359.5850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.189823 0.577261 -0.027213
- | RE_POSITION Moving by -0.254274 -0.504272 -1.617559
- | RE_POSITION Moving by -0.105279 0.121634 -0.571642
- | RE_POSITION Moving by 2.640529 0.407472 0.983479
- | RE_POSITION Moving by 1.663836 1.162561 1.696886
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 299.26 PRESS = 0.0
- Etot = -36.8499 EKtot = 33.0054 EPtot = -69.8553
- BOND = 8.0461 ANGLE = 18.3315 DIHED = 34.6818
- 1-4 NB = 9.0582 1-4 EEL = 213.2738 VDWAALS = -0.4887
- EELEC = -352.7579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.312502 -1.476931 -1.069053
- | RE_POSITION Moving by -0.390061 -0.699042 -2.114677
- | RE_POSITION Moving by -0.099268 0.269006 -0.026896
- | RE_POSITION Moving by 0.650937 -0.594475 -0.290448
- | RE_POSITION Moving by 2.163946 -1.642575 -0.986290
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 278.58 PRESS = 0.0
- Etot = -41.3985 EKtot = 30.7239 EPtot = -72.1224
- BOND = 3.1350 ANGLE = 22.9479 DIHED = 30.7116
- 1-4 NB = 10.6074 1-4 EEL = 217.9070 VDWAALS = -0.4125
- EELEC = -357.0188 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.352440 -2.053552 -0.111704
- | RE_POSITION Moving by 3.401747 1.122429 0.106537
- | RE_POSITION Moving by -2.030072 -1.965501 -0.842677
- | RE_POSITION Moving by -1.837918 -0.462704 -0.990656
- | RE_POSITION Moving by 1.076019 -0.451643 -0.030657
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 254.03 PRESS = 0.0
- Etot = -42.3242 EKtot = 28.0165 EPtot = -70.3407
- BOND = 10.9075 ANGLE = 24.5165 DIHED = 27.4246
- 1-4 NB = 8.4454 1-4 EEL = 219.1212 VDWAALS = -2.1656
- EELEC = -358.5905 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.364319 -1.799215 0.514100
- | RE_POSITION Moving by -1.883940 0.327550 0.356630
- | RE_POSITION Moving by -3.231102 0.881827 1.051946
- | RE_POSITION Moving by -0.275626 -1.262022 -2.897109
- | RE_POSITION Moving by 0.710052 -0.348729 -0.502640
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 227.29 PRESS = 0.0
- Etot = -32.4896 EKtot = 25.0677 EPtot = -57.5573
- BOND = 12.4317 ANGLE = 33.7102 DIHED = 32.7368
- 1-4 NB = 7.2649 1-4 EEL = 211.9888 VDWAALS = -2.6303
- EELEC = -353.0594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.405459 0.956330 -1.002490
- | RE_POSITION Moving by 1.167002 0.313956 0.803625
- | RE_POSITION Moving by -0.730860 -1.691216 1.563925
- | RE_POSITION Moving by -2.374807 0.731707 1.649117
- | RE_POSITION Moving by -2.406180 0.921653 1.990847
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 288.77 PRESS = 0.0
- Etot = -46.8167 EKtot = 31.8483 EPtot = -78.6650
- BOND = 5.5356 ANGLE = 17.0356 DIHED = 29.7279
- 1-4 NB = 8.8879 1-4 EEL = 215.2159 VDWAALS = -2.1306
- EELEC = -352.9373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.144472 -0.767639 0.126531
- | RE_POSITION Moving by 0.443221 0.363951 -0.026424
- | RE_POSITION Moving by 2.237017 -1.744432 -0.467168
- | RE_POSITION Moving by 0.700567 0.931642 -0.593330
- | RE_POSITION Moving by -0.231864 -0.579895 0.110000
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 299.59 PRESS = 0.0
- Etot = -34.6110 EKtot = 33.0418 EPtot = -67.6528
- BOND = 8.0200 ANGLE = 23.6017 DIHED = 30.4949
- 1-4 NB = 9.0169 1-4 EEL = 217.2963 VDWAALS = 1.3771
- EELEC = -357.4597 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.928705 1.361854 -1.268036
- | RE_POSITION Moving by 0.798879 -0.271833 1.955486
- | RE_POSITION Moving by 0.094981 0.409824 -1.505595
- | RE_POSITION Moving by -1.039717 -0.335376 -2.889316
- | RE_POSITION Moving by 0.149997 0.002507 -3.490944
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 319.29 PRESS = 0.0
- Etot = -36.7708 EKtot = 35.2137 EPtot = -71.9846
- BOND = 10.8513 ANGLE = 15.3994 DIHED = 30.4222
- 1-4 NB = 10.4705 1-4 EEL = 219.1372 VDWAALS = 4.7194
- EELEC = -362.9846 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.524329 -0.790614 0.515652
- | RE_POSITION Moving by -0.228204 0.155680 -0.435191
- | RE_POSITION Moving by -0.586903 -0.265721 -1.111994
- | RE_POSITION Moving by -0.305632 0.101632 -0.798315
- | RE_POSITION Moving by 0.083233 -1.067707 0.035799
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 394.74 PRESS = 0.0
- Etot = -22.3193 EKtot = 43.5353 EPtot = -65.8545
- BOND = 6.7448 ANGLE = 19.9676 DIHED = 29.0216
- 1-4 NB = 9.1115 1-4 EEL = 215.6923 VDWAALS = -5.4869
- EELEC = -340.9056 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.584934 -1.105883 0.306404
- | RE_POSITION Moving by 0.040619 -0.027914 -1.232697
- | RE_POSITION Moving by -1.568577 -0.854542 1.575672
- | RE_POSITION Moving by -0.184454 0.837544 0.318920
- | RE_POSITION Moving by -1.642697 -1.728048 1.817361
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 240.34 PRESS = 0.0
- Etot = -47.9536 EKtot = 26.5071 EPtot = -74.4608
- BOND = 9.2366 ANGLE = 15.7519 DIHED = 32.1236
- 1-4 NB = 7.6702 1-4 EEL = 217.2994 VDWAALS = -0.6440
- EELEC = -355.8986 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.248873 -0.316538 -1.395600
- | RE_POSITION Moving by 0.063102 1.903083 1.612770
- | RE_POSITION Moving by 0.420018 0.510480 2.035450
- | RE_POSITION Moving by -2.430623 0.054661 -0.213596
- | RE_POSITION Moving by 0.466026 -2.441187 -1.119557
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 279.18 PRESS = 0.0
- Etot = -35.5542 EKtot = 30.7901 EPtot = -66.3442
- BOND = 6.2540 ANGLE = 25.1718 DIHED = 35.0295
- 1-4 NB = 8.5350 1-4 EEL = 215.6365 VDWAALS = 0.2437
- EELEC = -357.2147 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.513959 -2.949441 0.360416
- | RE_POSITION Moving by -2.305455 -1.301259 -3.666348
- | RE_POSITION Moving by 0.004101 -0.336090 0.525705
- | RE_POSITION Moving by -2.090846 0.081279 0.283245
- | RE_POSITION Moving by 1.500909 1.294618 -0.203686
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 319.59 PRESS = 0.0
- Etot = -37.3653 EKtot = 35.2473 EPtot = -72.6126
- BOND = 6.7159 ANGLE = 19.3209 DIHED = 29.8961
- 1-4 NB = 9.8671 1-4 EEL = 220.9522 VDWAALS = 4.4464
- EELEC = -363.8112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.086795 2.413497 2.212142
- | RE_POSITION Moving by -0.976087 0.218121 1.110978
- | RE_POSITION Moving by 0.392310 1.076451 0.316059
- | RE_POSITION Moving by 1.339168 -0.021997 0.499745
- | RE_POSITION Moving by -0.195738 0.390386 -0.504879
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 301.01 PRESS = 0.0
- Etot = -34.8489 EKtot = 33.1985 EPtot = -68.0474
- BOND = 8.5417 ANGLE = 19.2649 DIHED = 30.6049
- 1-4 NB = 10.3570 1-4 EEL = 219.2822 VDWAALS = 1.9831
- EELEC = -358.0811 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.153602 -0.135074 0.047787
- | RE_POSITION Moving by 1.626903 -0.143993 1.729325
- | RE_POSITION Moving by 2.250794 0.738005 -1.324583
- | RE_POSITION Moving by 1.215712 1.301642 -0.183493
- | RE_POSITION Moving by 1.439823 1.431387 -0.676315
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 309.99 PRESS = 0.0
- Etot = -37.8120 EKtot = 34.1889 EPtot = -72.0008
- BOND = 7.9660 ANGLE = 18.6268 DIHED = 35.2546
- 1-4 NB = 10.3454 1-4 EEL = 223.3430 VDWAALS = 1.1000
- EELEC = -368.6367 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.241604 3.444626 -2.519860
- | RE_POSITION Moving by 0.359122 0.025390 -1.550231
- | RE_POSITION Moving by 1.101576 1.418933 -1.911123
- | RE_POSITION Moving by 2.105440 0.843288 -0.024191
- | RE_POSITION Moving by -0.284457 -1.086416 -1.556192
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 305.98 PRESS = 0.0
- Etot = -31.8837 EKtot = 33.7464 EPtot = -65.6301
- BOND = 8.8868 ANGLE = 24.1943 DIHED = 29.9157
- 1-4 NB = 9.4852 1-4 EEL = 213.9869 VDWAALS = 4.9925
- EELEC = -357.0915 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.593978 -1.118029 -0.687368
- | RE_POSITION Moving by -1.869062 0.276733 -2.418880
- | RE_POSITION Moving by 0.782726 -1.333225 -1.090398
- | RE_POSITION Moving by 2.130680 -3.013693 -3.407915
- | RE_POSITION Moving by 2.524083 -0.902067 -0.577828
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 296.72 PRESS = 0.0
- Etot = -21.0275 EKtot = 32.7245 EPtot = -53.7519
- BOND = 16.2545 ANGLE = 22.7902 DIHED = 36.9490
- 1-4 NB = 8.9419 1-4 EEL = 215.4032 VDWAALS = -0.3325
- EELEC = -353.7582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.763557 -2.318057 1.077192
- | RE_POSITION Moving by 0.812864 1.770388 -0.898578
- | RE_POSITION Moving by 1.089596 -0.388829 -1.749645
- | RE_POSITION Moving by -0.027551 1.581115 0.095178
- | RE_POSITION Moving by 1.126665 0.559952 1.358254
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 265.86 PRESS = 0.0
- Etot = -37.2593 EKtot = 29.3213 EPtot = -66.5807
- BOND = 12.7173 ANGLE = 17.9235 DIHED = 30.7766
- 1-4 NB = 8.3039 1-4 EEL = 216.4839 VDWAALS = -1.6491
- EELEC = -351.1368 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.193347 -0.964034 0.433670
- | RE_POSITION Moving by 0.521719 -1.617400 2.006017
- | RE_POSITION Moving by 1.477472 -2.317569 -0.601652
- | RE_POSITION Moving by -0.379568 -2.104757 -0.317865
- | RE_POSITION Moving by 1.347666 -2.652209 0.818956
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 320.51 PRESS = 0.0
- Etot = -39.5766 EKtot = 35.3487 EPtot = -74.9253
- BOND = 8.8427 ANGLE = 20.4677 DIHED = 29.8640
- 1-4 NB = 8.7729 1-4 EEL = 220.3523 VDWAALS = -3.3135
- EELEC = -359.9114 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.055930 -1.025888 0.268613
- | RE_POSITION Moving by 1.464330 1.971544 -1.489542
- | RE_POSITION Moving by 3.055023 0.326559 -1.738054
- | RE_POSITION Moving by -1.144739 -0.638540 1.495216
- | RE_POSITION Moving by -1.580302 2.028777 0.238121
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 294.89 PRESS = 0.0
- Etot = -35.2157 EKtot = 32.5233 EPtot = -67.7390
- BOND = 11.2455 ANGLE = 18.0037 DIHED = 30.2770
- 1-4 NB = 8.1021 1-4 EEL = 218.6954 VDWAALS = 1.1130
- EELEC = -355.1756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.777157 0.190763 0.608133
- | RE_POSITION Moving by -0.825903 1.998589 -0.357377
- | RE_POSITION Moving by -2.623484 -0.368497 2.458546
- | RE_POSITION Moving by 1.383233 -0.717723 2.550158
- | RE_POSITION Moving by 1.049694 0.534506 1.093473
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 254.85 PRESS = 0.0
- Etot = -38.9133 EKtot = 28.1070 EPtot = -67.0203
- BOND = 7.7276 ANGLE = 19.8973 DIHED = 33.3596
- 1-4 NB = 11.5759 1-4 EEL = 214.6439 VDWAALS = -0.2379
- EELEC = -353.9867 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.254881 0.163773 -0.978158
- | RE_POSITION Moving by 2.109599 1.167914 -3.241907
- | RE_POSITION Moving by -0.175467 1.363674 2.455294
- | RE_POSITION Moving by 0.407187 3.340314 0.396617
- | RE_POSITION Moving by -2.808087 -0.256583 -0.774429
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 340.50 PRESS = 0.0
- Etot = -30.6440 EKtot = 37.5538 EPtot = -68.1978
- BOND = 7.8084 ANGLE = 24.7233 DIHED = 31.8427
- 1-4 NB = 8.2422 1-4 EEL = 212.7602 VDWAALS = -0.3305
- EELEC = -353.2441 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.297167 -2.147387 -0.828982
- | RE_POSITION Moving by -2.045453 1.293174 0.240384
- | RE_POSITION Moving by -0.060847 -0.100513 -1.526902
- | RE_POSITION Moving by 1.744764 -0.223641 -0.884434
- | RE_POSITION Moving by 2.221574 0.400242 2.325023
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 351.80 PRESS = 0.0
- Etot = -30.9131 EKtot = 38.7997 EPtot = -69.7128
- BOND = 7.3575 ANGLE = 20.5022 DIHED = 28.6925
- 1-4 NB = 9.7656 1-4 EEL = 220.7894 VDWAALS = -1.1887
- EELEC = -355.6312 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.952491 0.008105 3.730560
- | RE_POSITION Moving by 0.302849 -1.833197 0.627065
- | RE_POSITION Moving by -0.307909 -2.228887 -1.342504
- | RE_POSITION Moving by -0.083542 1.038321 -0.837367
- | RE_POSITION Moving by 1.533657 0.452576 0.958887
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 278.52 PRESS = 0.0
- Etot = -43.4496 EKtot = 30.7182 EPtot = -74.1679
- BOND = 7.3808 ANGLE = 16.2697 DIHED = 31.0149
- 1-4 NB = 8.6476 1-4 EEL = 218.2620 VDWAALS = 0.5061
- EELEC = -356.2489 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.395431 -1.862975 1.100468
- | RE_POSITION Moving by 1.414741 -0.484335 -1.093467
- | RE_POSITION Moving by 0.934050 -3.866636 -0.138638
- | RE_POSITION Moving by 0.138684 -1.227955 -1.063511
- | RE_POSITION Moving by 1.072818 0.632126 -1.696996
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 337.79 PRESS = 0.0
- Etot = -25.3334 EKtot = 37.2550 EPtot = -62.5884
- BOND = 10.1645 ANGLE = 24.0579 DIHED = 31.5092
- 1-4 NB = 10.2506 1-4 EEL = 219.5502 VDWAALS = 3.0743
- EELEC = -361.1951 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.638590 0.050740 0.388173
- | RE_POSITION Moving by -3.067168 0.979107 0.346013
- | RE_POSITION Moving by -1.954155 2.096716 -0.140046
- | RE_POSITION Moving by 0.355350 2.664502 -0.436904
- | RE_POSITION Moving by -0.473478 0.490988 -0.691886
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 329.39 PRESS = 0.0
- Etot = -33.9307 EKtot = 36.3281 EPtot = -70.2587
- BOND = 6.1351 ANGLE = 17.4076 DIHED = 30.8683
- 1-4 NB = 11.7843 1-4 EEL = 217.9766 VDWAALS = 2.7549
- EELEC = -357.1856 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.981136 0.513998 0.318753
- | RE_POSITION Moving by 0.970196 1.476390 -0.137087
- | RE_POSITION Moving by -0.372536 0.584542 1.821654
- | RE_POSITION Moving by 0.820349 -0.504595 -0.184716
- | RE_POSITION Moving by -2.355164 0.613549 0.507063
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 296.93 PRESS = 0.0
- Etot = -34.4734 EKtot = 32.7487 EPtot = -67.2221
- BOND = 9.8600 ANGLE = 21.9188 DIHED = 29.9791
- 1-4 NB = 8.6779 1-4 EEL = 215.1057 VDWAALS = -2.3292
- EELEC = -350.4344 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.254319 0.368435 -1.059723
- | RE_POSITION Moving by 1.651174 -2.316354 -0.235197
- | RE_POSITION Moving by 1.205874 -2.001276 0.809022
- | RE_POSITION Moving by -1.072131 -1.233013 -1.370730
- | RE_POSITION Moving by -0.815981 2.192637 1.008041
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 279.39 PRESS = 0.0
- Etot = -33.0369 EKtot = 30.8141 EPtot = -63.8510
- BOND = 8.6532 ANGLE = 22.3655 DIHED = 30.6260
- 1-4 NB = 11.5265 1-4 EEL = 217.2794 VDWAALS = -1.4061
- EELEC = -352.8955 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.361818 -0.129148 1.009779
- | RE_POSITION Moving by 0.393542 0.487108 -0.132107
- | RE_POSITION Moving by -0.888697 -1.817247 0.725611
- | RE_POSITION Moving by 0.839508 -0.914850 -0.179264
- | RE_POSITION Moving by 2.669171 -1.570294 -0.079324
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 301.28 PRESS = 0.0
- Etot = -39.2588 EKtot = 33.2282 EPtot = -72.4870
- BOND = 4.3590 ANGLE = 19.8579 DIHED = 31.3264
- 1-4 NB = 11.1805 1-4 EEL = 218.5769 VDWAALS = 4.4717
- EELEC = -362.2593 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.700876 -0.729842 -1.071353
- | RE_POSITION Moving by 0.950779 1.051557 0.623189
- | RE_POSITION Moving by 1.299227 1.238266 1.998180
- | RE_POSITION Moving by -0.765863 0.494377 0.855345
- | RE_POSITION Moving by 0.564339 1.340220 -0.508648
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 430.11 PRESS = 0.0
- Etot = -22.3414 EKtot = 47.4368 EPtot = -69.7782
- BOND = 7.6947 ANGLE = 22.3359 DIHED = 32.1722
- 1-4 NB = 9.3592 1-4 EEL = 219.0075 VDWAALS = -1.3855
- EELEC = -358.9621 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.889709 -0.554366 3.824281
- | RE_POSITION Moving by 3.478182 1.432350 1.548924
- | RE_POSITION Moving by 1.523033 -0.626373 0.018751
- | RE_POSITION Moving by 1.763310 0.215021 1.706419
- | RE_POSITION Moving by 0.572318 1.679858 0.001385
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 390.52 PRESS = 0.0
- Etot = -27.8354 EKtot = 43.0698 EPtot = -70.9052
- BOND = 11.1035 ANGLE = 16.2349 DIHED = 40.8956
- 1-4 NB = 9.3111 1-4 EEL = 221.3484 VDWAALS = -1.3672
- EELEC = -368.4315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.282284 -0.134961 1.638271
- | RE_POSITION Moving by -0.231671 1.231756 -0.359120
- | RE_POSITION Moving by -0.936385 1.021736 -1.074856
- | RE_POSITION Moving by -0.203337 -1.562572 1.714364
- | RE_POSITION Moving by 1.241873 -1.109389 -0.257043
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 312.96 PRESS = 0.0
- Etot = -31.2871 EKtot = 34.5166 EPtot = -65.8036
- BOND = 10.6709 ANGLE = 19.4658 DIHED = 32.3966
- 1-4 NB = 11.3331 1-4 EEL = 220.8983 VDWAALS = -4.4073
- EELEC = -356.1610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.080607 1.065990 -0.751036
- | RE_POSITION Moving by -0.364331 -0.573395 0.232591
- | RE_POSITION Moving by -1.525769 -1.264872 -0.212033
- | RE_POSITION Moving by -2.781551 0.271148 -0.291317
- | RE_POSITION Moving by 0.003206 1.018329 2.258410
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 232.86 PRESS = 0.0
- Etot = -41.1680 EKtot = 25.6821 EPtot = -66.8502
- BOND = 12.7265 ANGLE = 19.3618 DIHED = 30.8552
- 1-4 NB = 10.5402 1-4 EEL = 218.3224 VDWAALS = -1.4485
- EELEC = -357.2078 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.773000 0.017342 0.167993
- | RE_POSITION Moving by -0.476328 -1.020225 0.896546
- | RE_POSITION Moving by -1.386477 0.821348 0.109791
- | RE_POSITION Moving by -0.853231 2.299937 0.916412
- | RE_POSITION Moving by -2.350656 0.370132 1.714094
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 295.47 PRESS = 0.0
- Etot = -34.2767 EKtot = 32.5875 EPtot = -66.8642
- BOND = 8.9380 ANGLE = 20.4195 DIHED = 38.4122
- 1-4 NB = 8.3053 1-4 EEL = 217.2466 VDWAALS = -0.9670
- EELEC = -359.2188 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.569468 0.886854 0.226836
- | RE_POSITION Moving by -3.991768 -1.942799 0.349699
- | RE_POSITION Moving by -1.885433 -1.960491 1.115606
- | RE_POSITION Moving by 1.232034 -1.301239 1.938553
- | RE_POSITION Moving by 0.724944 -0.495698 2.413244
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 326.43 PRESS = 0.0
- Etot = -27.7230 EKtot = 36.0020 EPtot = -63.7250
- BOND = 10.5509 ANGLE = 23.7199 DIHED = 33.6361
- 1-4 NB = 12.6111 1-4 EEL = 222.5049 VDWAALS = -6.2002
- EELEC = -360.5477 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.734052 -0.087886 -0.612549
- | RE_POSITION Moving by -0.719983 -1.861191 -2.298652
- | RE_POSITION Moving by 0.328414 -0.684503 -1.699786
- | RE_POSITION Moving by 1.598761 -1.543290 1.671044
- | RE_POSITION Moving by -2.812661 -0.906333 -0.532014
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 356.03 PRESS = 0.0
- Etot = -29.9511 EKtot = 39.2663 EPtot = -69.2174
- BOND = 9.6329 ANGLE = 25.8842 DIHED = 33.4493
- 1-4 NB = 9.1233 1-4 EEL = 219.1635 VDWAALS = -1.4762
- EELEC = -364.9945 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.515087 0.373253 -1.263678
- | RE_POSITION Moving by 0.519959 0.465154 -0.023509
- | RE_POSITION Moving by 0.790531 -1.503754 -0.159641
- | RE_POSITION Moving by -1.107535 0.343768 2.693024
- | RE_POSITION Moving by -1.075212 -1.325742 -0.696930
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 262.05 PRESS = 0.0
- Etot = -37.3481 EKtot = 28.9018 EPtot = -66.2498
- BOND = 11.1611 ANGLE = 23.2358 DIHED = 32.9869
- 1-4 NB = 9.6747 1-4 EEL = 216.2961 VDWAALS = -0.3067
- EELEC = -359.2977 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.751500 0.706619 0.270197
- | RE_POSITION Moving by 1.252490 0.313777 -0.905732
- | RE_POSITION Moving by 0.110173 0.426225 -1.151477
- | RE_POSITION Moving by -0.426818 0.008307 -2.118495
- | RE_POSITION Moving by -0.388017 -1.113992 -0.312595
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 314.78 PRESS = 0.0
- Etot = -40.4202 EKtot = 34.7171 EPtot = -75.1374
- BOND = 5.1384 ANGLE = 20.4639 DIHED = 31.0079
- 1-4 NB = 9.0878 1-4 EEL = 215.0738 VDWAALS = 2.8858
- EELEC = -358.7949 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.051275 0.646437 -1.690606
- | RE_POSITION Moving by 1.638895 -1.200207 -1.000068
- | RE_POSITION Moving by -0.668337 1.596273 -1.631095
- | RE_POSITION Moving by 1.850496 1.376884 -1.297974
- | RE_POSITION Moving by 1.701085 0.939962 -0.071787
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 281.58 PRESS = 0.0
- Etot = -32.7143 EKtot = 31.0557 EPtot = -63.7700
- BOND = 12.4326 ANGLE = 22.3729 DIHED = 39.6672
- 1-4 NB = 8.2962 1-4 EEL = 214.2884 VDWAALS = -2.3334
- EELEC = -358.4940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.451906 -1.033868 -1.576974
- | RE_POSITION Moving by -2.240207 -0.251868 -1.739977
- | RE_POSITION Moving by -0.590822 0.010126 0.009108
- | RE_POSITION Moving by 0.140314 -0.585673 2.924960
- | RE_POSITION Moving by -0.389115 -0.792485 0.716480
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 248.95 PRESS = 0.0
- Etot = -47.1443 EKtot = 27.4563 EPtot = -74.6006
- BOND = 6.0618 ANGLE = 17.3271 DIHED = 31.7233
- 1-4 NB = 10.4124 1-4 EEL = 214.9697 VDWAALS = -1.0818
- EELEC = -354.0131 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.422683 -1.850222 -2.107969
- | RE_POSITION Moving by 1.393970 -1.612127 0.568240
- | RE_POSITION Moving by 3.106562 -1.139915 0.388091
- | RE_POSITION Moving by -0.966975 -0.053587 0.946030
- | RE_POSITION Moving by -1.200341 -0.741930 0.834903
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 344.07 PRESS = 0.0
- Etot = -29.3586 EKtot = 37.9468 EPtot = -67.3054
- BOND = 10.5035 ANGLE = 14.9208 DIHED = 35.4665
- 1-4 NB = 9.6142 1-4 EEL = 217.7644 VDWAALS = -4.4425
- EELEC = -351.1323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.651273 -0.529813 -2.065343
- | RE_POSITION Moving by -0.142494 1.030319 -1.969843
- | RE_POSITION Moving by -0.184132 1.003118 1.000223
- | RE_POSITION Moving by 0.027868 2.488512 0.509547
- | RE_POSITION Moving by 1.049081 0.880328 -1.273141
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 257.86 PRESS = 0.0
- Etot = -44.7965 EKtot = 28.4386 EPtot = -73.2352
- BOND = 6.8220 ANGLE = 18.3885 DIHED = 32.0470
- 1-4 NB = 8.3808 1-4 EEL = 214.7456 VDWAALS = 1.0355
- EELEC = -354.6546 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.431559 0.061547 0.205466
- | RE_POSITION Moving by -0.466140 -3.857843 0.065593
- | RE_POSITION Moving by 3.470007 -1.769137 0.827794
- | RE_POSITION Moving by 1.597466 -0.326454 0.310672
- | RE_POSITION Moving by -0.515118 1.476576 0.404349
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 290.55 PRESS = 0.0
- Etot = -28.1095 EKtot = 32.0447 EPtot = -60.1542
- BOND = 6.6886 ANGLE = 28.5789 DIHED = 35.2011
- 1-4 NB = 9.2146 1-4 EEL = 210.5883 VDWAALS = -3.0937
- EELEC = -347.3321 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.910200 1.163578 -0.604642
- | RE_POSITION Moving by 2.663137 1.035911 0.014005
- | RE_POSITION Moving by 3.383771 -1.116145 -0.860941
- | RE_POSITION Moving by 0.725210 -0.267611 1.033888
- | RE_POSITION Moving by -0.312224 1.485122 2.915466
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 303.53 PRESS = 0.0
- Etot = -45.2688 EKtot = 33.4760 EPtot = -78.7447
- BOND = 8.2085 ANGLE = 18.0595 DIHED = 32.9633
- 1-4 NB = 9.1962 1-4 EEL = 220.1317 VDWAALS = -2.7215
- EELEC = -364.5825 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.868993 1.041622 1.798235
- | RE_POSITION Moving by -2.822924 -0.903213 0.604137
- | RE_POSITION Moving by -1.214038 0.452129 0.653236
- | RE_POSITION Moving by 0.469626 -2.701258 -2.093392
- | RE_POSITION Moving by 0.936242 -1.864479 0.674153
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 252.55 PRESS = 0.0
- Etot = -42.1149 EKtot = 27.8533 EPtot = -69.9682
- BOND = 10.8133 ANGLE = 21.3856 DIHED = 29.1001
- 1-4 NB = 8.7903 1-4 EEL = 218.3485 VDWAALS = 4.5830
- EELEC = -362.9890 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.270491 -0.525349 0.702559
- | RE_POSITION Moving by -0.155432 0.113705 -2.828015
- | RE_POSITION Moving by -1.005139 0.830915 0.900343
- | RE_POSITION Moving by -3.450849 0.078978 0.001173
- | RE_POSITION Moving by -1.164543 -2.674774 0.367248
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 297.93 PRESS = 0.0
- Etot = -26.9751 EKtot = 32.8590 EPtot = -59.8340
- BOND = 14.4695 ANGLE = 23.4972 DIHED = 35.5670
- 1-4 NB = 7.6184 1-4 EEL = 218.7257 VDWAALS = -1.4290
- EELEC = -358.2827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.217463 0.081810 0.383742
- | RE_POSITION Moving by 0.700809 -0.580533 -1.058524
- | RE_POSITION Moving by -1.251858 -2.065789 -1.120746
- | RE_POSITION Moving by -0.776613 -0.688964 0.560545
- | RE_POSITION Moving by -1.002008 -1.491351 0.310923
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 309.77 PRESS = 0.0
- Etot = -38.3549 EKtot = 34.1640 EPtot = -72.5189
- BOND = 9.8651 ANGLE = 15.5091 DIHED = 31.8466
- 1-4 NB = 8.7247 1-4 EEL = 210.7313 VDWAALS = 2.0058
- EELEC = -351.2016 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.009505 2.238998 -1.081006
- | RE_POSITION Moving by -0.746594 -0.000641 -1.091147
- | RE_POSITION Moving by -0.478829 -0.276182 -2.940870
- | RE_POSITION Moving by -0.369692 -0.237911 0.101254
- | RE_POSITION Moving by 0.492810 0.336496 0.276673
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 266.48 PRESS = 0.0
- Etot = -32.8319 EKtot = 29.3898 EPtot = -62.2217
- BOND = 8.0960 ANGLE = 14.8335 DIHED = 40.3657
- 1-4 NB = 10.2397 1-4 EEL = 219.8997 VDWAALS = 3.4342
- EELEC = -359.0904 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.003016 -0.555495 -0.343186
- | RE_POSITION Moving by -0.249385 0.642231 0.711649
- | RE_POSITION Moving by 0.778621 1.251424 1.452416
- | RE_POSITION Moving by 0.302780 3.479407 1.318635
- | RE_POSITION Moving by 0.873687 3.267172 1.653073
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 339.17 PRESS = 0.0
- Etot = -31.4722 EKtot = 37.4073 EPtot = -68.8795
- BOND = 11.3221 ANGLE = 20.1763 DIHED = 32.6257
- 1-4 NB = 8.0820 1-4 EEL = 215.3970 VDWAALS = -5.0727
- EELEC = -351.4100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.755244 1.683390 0.627092
- | RE_POSITION Moving by -2.568665 0.125585 -0.029821
- | RE_POSITION Moving by -2.687755 -0.381656 1.023290
- | RE_POSITION Moving by -1.689541 -2.144712 0.613668
- | RE_POSITION Moving by 3.408187 -0.770763 0.824016
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 252.72 PRESS = 0.0
- Etot = -35.1129 EKtot = 27.8726 EPtot = -62.9855
- BOND = 8.2016 ANGLE = 23.3240 DIHED = 34.1480
- 1-4 NB = 10.0353 1-4 EEL = 218.8518 VDWAALS = -1.5243
- EELEC = -356.0221 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.278634 -0.754486 -0.522258
- | RE_POSITION Moving by -3.342883 1.329969 -0.058178
- | RE_POSITION Moving by -1.193694 -0.307863 0.084038
- | RE_POSITION Moving by 0.579337 -0.817379 -0.850486
- | RE_POSITION Moving by 2.012359 0.025672 -0.890542
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 240.83 PRESS = 0.0
- Etot = -48.5292 EKtot = 26.5605 EPtot = -75.0897
- BOND = 7.2660 ANGLE = 17.9217 DIHED = 34.3668
- 1-4 NB = 10.4593 1-4 EEL = 217.3191 VDWAALS = -3.6725
- EELEC = -358.7502 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.259875 1.812177 -1.159604
- | RE_POSITION Moving by 0.172348 1.335961 -0.147131
- | RE_POSITION Moving by -0.209072 1.091043 -0.619537
- | RE_POSITION Moving by 1.309651 -0.728880 -0.215902
- | RE_POSITION Moving by 1.233066 1.243685 0.095696
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 269.56 PRESS = 0.0
- Etot = -31.9231 EKtot = 29.7295 EPtot = -61.6526
- BOND = 13.1206 ANGLE = 25.3923 DIHED = 32.0608
- 1-4 NB = 9.2176 1-4 EEL = 225.8247 VDWAALS = -0.1062
- EELEC = -367.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.763261 1.611676 0.063877
- | RE_POSITION Moving by -0.886698 0.888538 -0.501285
- | RE_POSITION Moving by -0.496972 -0.203416 -2.126454
- | RE_POSITION Moving by -0.731739 -0.328649 -0.946057
- | RE_POSITION Moving by 0.135364 -1.004627 -1.055296
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 324.53 PRESS = 0.0
- Etot = -35.5664 EKtot = 35.7919 EPtot = -71.3583
- BOND = 11.7558 ANGLE = 15.9879 DIHED = 30.6974
- 1-4 NB = 7.4612 1-4 EEL = 210.2586 VDWAALS = 0.5463
- EELEC = -348.0655 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.940214 -2.081191 1.293733
- | RE_POSITION Moving by 0.502625 0.603178 1.700575
- | RE_POSITION Moving by 0.384248 -0.616438 4.283807
- | RE_POSITION Moving by 0.302522 4.170335 0.744531
- | RE_POSITION Moving by 0.475140 1.329075 2.026898
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 380.60 PRESS = 0.0
- Etot = -17.0653 EKtot = 41.9757 EPtot = -59.0410
- BOND = 7.8121 ANGLE = 30.5378 DIHED = 31.2091
- 1-4 NB = 8.9573 1-4 EEL = 219.0151 VDWAALS = -1.9322
- EELEC = -354.6401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.411067 -1.413589 0.225995
- | RE_POSITION Moving by -1.086236 0.057529 -0.117087
- | RE_POSITION Moving by 2.001878 2.458084 -0.605318
- | RE_POSITION Moving by 3.597051 -0.689895 -0.925756
- | RE_POSITION Moving by 1.956161 0.605509 0.490565
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 317.79 PRESS = 0.0
- Etot = -35.1266 EKtot = 35.0487 EPtot = -70.1753
- BOND = 8.7312 ANGLE = 16.5942 DIHED = 31.9325
- 1-4 NB = 9.1879 1-4 EEL = 217.1581 VDWAALS = -3.5486
- EELEC = -350.2307 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.366008 0.381147 -1.062070
- | RE_POSITION Moving by -0.728677 -3.037681 -0.120698
- | RE_POSITION Moving by -1.084180 0.228152 -1.475352
- | RE_POSITION Moving by -0.075812 -3.238026 0.174940
- | RE_POSITION Moving by -1.223751 -2.460125 -0.359377
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 281.81 PRESS = 0.0
- Etot = -36.5054 EKtot = 31.0807 EPtot = -67.5861
- BOND = 10.8200 ANGLE = 23.2185 DIHED = 30.1559
- 1-4 NB = 8.0402 1-4 EEL = 211.9250 VDWAALS = -1.6970
- EELEC = -350.0487 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.290084 -1.788608 -0.992720
- | RE_POSITION Moving by -1.549454 -1.153499 -0.428950
- | RE_POSITION Moving by -1.401988 0.464365 0.160602
- | RE_POSITION Moving by 0.906714 0.652138 1.711670
- | RE_POSITION Moving by -1.275978 0.398057 1.601148
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 276.74 PRESS = 0.0
- Etot = -40.5570 EKtot = 30.5210 EPtot = -71.0781
- BOND = 12.0576 ANGLE = 21.6990 DIHED = 32.2101
- 1-4 NB = 9.7207 1-4 EEL = 224.0591 VDWAALS = -4.0328
- EELEC = -366.7920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.143445 -1.232166 -0.146607
- | RE_POSITION Moving by 0.273918 2.592639 -1.560068
- | RE_POSITION Moving by 0.819438 2.039943 0.507607
- | RE_POSITION Moving by 0.878679 1.655482 -0.057361
- | RE_POSITION Moving by -0.874277 0.154386 1.198671
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 283.05 PRESS = 0.0
- Etot = -32.6348 EKtot = 31.2175 EPtot = -63.8523
- BOND = 7.2276 ANGLE = 25.2874 DIHED = 36.5986
- 1-4 NB = 9.7991 1-4 EEL = 216.0310 VDWAALS = -2.4209
- EELEC = -356.3751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.447192 1.640676 -2.301343
- | RE_POSITION Moving by 0.732512 -0.991660 -0.727883
- | RE_POSITION Moving by -1.574316 -2.038336 1.243581
- | RE_POSITION Moving by 0.472041 0.855019 1.392932
- | RE_POSITION Moving by 1.142598 2.290653 0.485665
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 373.31 PRESS = 0.0
- Etot = -31.6788 EKtot = 41.1723 EPtot = -72.8511
- BOND = 12.5322 ANGLE = 14.5477 DIHED = 36.7201
- 1-4 NB = 8.8101 1-4 EEL = 216.3587 VDWAALS = -3.3487
- EELEC = -358.4712 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.907734 0.068267 -2.328869
- | RE_POSITION Moving by 1.569335 -2.167596 -1.464250
- | RE_POSITION Moving by 1.549020 0.739901 -1.593266
- | RE_POSITION Moving by 2.648082 1.506638 -2.871605
- | RE_POSITION Moving by 0.095766 2.479828 -0.067670
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 320.38 PRESS = 0.0
- Etot = -40.3961 EKtot = 35.3339 EPtot = -75.7300
- BOND = 7.0599 ANGLE = 19.3618 DIHED = 31.3368
- 1-4 NB = 8.5668 1-4 EEL = 218.5438 VDWAALS = 1.8187
- EELEC = -362.4177 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.921939 1.179673 0.115315
- | RE_POSITION Moving by 0.800353 1.744643 0.633259
- | RE_POSITION Moving by -0.537154 0.161298 0.925388
- | RE_POSITION Moving by 0.422253 -0.002456 0.011231
- | RE_POSITION Moving by -1.249469 0.506830 0.007987
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 264.95 PRESS = 0.0
- Etot = -35.4638 EKtot = 29.2208 EPtot = -64.6846
- BOND = 11.4720 ANGLE = 24.9720 DIHED = 27.9336
- 1-4 NB = 8.8985 1-4 EEL = 214.8247 VDWAALS = -3.3292
- EELEC = -349.4563 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.275505 2.879106 1.997950
- | RE_POSITION Moving by -1.330777 1.892406 2.996136
- | RE_POSITION Moving by -0.015084 -0.740500 0.733043
- | RE_POSITION Moving by 0.826763 -2.025032 -0.834079
- | RE_POSITION Moving by 0.993807 -1.413002 0.718669
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 318.89 PRESS = 0.0
- Etot = -34.5944 EKtot = 35.1699 EPtot = -69.7643
- BOND = 6.2621 ANGLE = 20.1069 DIHED = 34.8840
- 1-4 NB = 11.1743 1-4 EEL = 219.9257 VDWAALS = -5.3200
- EELEC = -356.7972 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.894911 0.249871 0.582216
- | RE_POSITION Moving by -0.580463 1.061589 -1.119568
- | RE_POSITION Moving by -2.352076 -2.772588 -1.439158
- | RE_POSITION Moving by -0.556476 -0.468978 -3.339057
- | RE_POSITION Moving by -1.329940 -1.687600 -1.135890
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 319.53 PRESS = 0.0
- Etot = -31.3543 EKtot = 35.2410 EPtot = -66.5952
- BOND = 4.7368 ANGLE = 25.5440 DIHED = 37.1521
- 1-4 NB = 9.9828 1-4 EEL = 222.2704 VDWAALS = 1.5629
- EELEC = -367.8443 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.208719 -1.113904 0.365925
- | RE_POSITION Moving by 0.162554 -0.317744 0.427357
- | RE_POSITION Moving by 3.040111 -0.986575 -0.596183
- | RE_POSITION Moving by -0.892410 -1.258076 -0.485864
- | RE_POSITION Moving by -1.983028 -0.109486 -0.671517
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 358.83 PRESS = 0.0
- Etot = -31.6988 EKtot = 39.5749 EPtot = -71.2737
- BOND = 6.3650 ANGLE = 16.4655 DIHED = 30.9953
- 1-4 NB = 9.5705 1-4 EEL = 219.5689 VDWAALS = -1.4721
- EELEC = -352.7668 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.376262 1.815882 1.627418
- | RE_POSITION Moving by -0.707804 1.326492 -0.056613
- | RE_POSITION Moving by -0.965812 2.330188 -1.317764
- | RE_POSITION Moving by 0.874605 1.988410 -0.789433
- | RE_POSITION Moving by -0.195979 0.877648 0.095328
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 266.93 PRESS = 0.0
- Etot = -40.6392 EKtot = 29.4395 EPtot = -70.0786
- BOND = 7.4044 ANGLE = 22.3873 DIHED = 32.4937
- 1-4 NB = 8.2738 1-4 EEL = 216.4356 VDWAALS = -0.1113
- EELEC = -356.9621 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.514190 1.207683 -1.612224
- | RE_POSITION Moving by -0.912309 1.971570 -3.655536
- | RE_POSITION Moving by -0.504169 1.515688 -3.004743
- | RE_POSITION Moving by -0.828180 1.440921 -0.016187
- | RE_POSITION Moving by 0.721195 2.372541 -0.035396
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 302.24 PRESS = 0.0
- Etot = -37.6455 EKtot = 33.3341 EPtot = -70.9796
- BOND = 6.8858 ANGLE = 21.6190 DIHED = 30.7659
- 1-4 NB = 10.2453 1-4 EEL = 221.5237 VDWAALS = -3.6239
- EELEC = -358.3954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.980336 1.037282 0.001954
- | RE_POSITION Moving by -0.844501 1.748472 -2.019322
- | RE_POSITION Moving by -1.495919 1.511569 0.237844
- | RE_POSITION Moving by -0.291029 0.640371 0.521837
- | RE_POSITION Moving by 0.539466 -2.739109 -1.108832
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 322.67 PRESS = 0.0
- Etot = -38.6329 EKtot = 35.5870 EPtot = -74.2199
- BOND = 2.2548 ANGLE = 22.6803 DIHED = 33.9935
- 1-4 NB = 8.9237 1-4 EEL = 210.3114 VDWAALS = 0.8843
- EELEC = -353.2680 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.135757 -0.999545 -1.489933
- | RE_POSITION Moving by -1.109169 2.840096 0.724678
- | RE_POSITION Moving by -2.306912 -0.823021 -1.476835
- | RE_POSITION Moving by 0.822115 2.285077 0.300617
- | RE_POSITION Moving by 1.760148 0.670145 0.364430
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 336.03 PRESS = 0.0
- Etot = -25.8230 EKtot = 37.0600 EPtot = -62.8830
- BOND = 12.0562 ANGLE = 22.6921 DIHED = 33.8650
- 1-4 NB = 11.4145 1-4 EEL = 220.1397 VDWAALS = -0.4015
- EELEC = -362.6491 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.330127 0.075804 -3.027660
- | RE_POSITION Moving by 2.083855 1.794918 -3.582076
- | RE_POSITION Moving by -1.666947 0.331437 0.578721
- | RE_POSITION Moving by -1.869110 0.013109 -0.514509
- | RE_POSITION Moving by 1.297166 2.051242 -1.552278
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 298.65 PRESS = 0.0
- Etot = -31.7359 EKtot = 32.9381 EPtot = -64.6740
- BOND = 9.6654 ANGLE = 21.0488 DIHED = 35.5061
- 1-4 NB = 8.7810 1-4 EEL = 221.2897 VDWAALS = 6.0672
- EELEC = -367.0323 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.895640 1.230781 -0.262963
- | RE_POSITION Moving by -2.004963 2.413803 -0.727779
- | RE_POSITION Moving by -0.107016 1.344638 0.670750
- | RE_POSITION Moving by -0.354133 -2.460169 -0.899789
- | RE_POSITION Moving by 0.107108 -1.284562 -1.923322
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 324.61 PRESS = 0.0
- Etot = -26.5866 EKtot = 35.8013 EPtot = -62.3879
- BOND = 9.4491 ANGLE = 22.7636 DIHED = 29.0953
- 1-4 NB = 12.8567 1-4 EEL = 220.6014 VDWAALS = 0.1170
- EELEC = -357.2710 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.303643 1.376922 -2.158042
- | RE_POSITION Moving by 0.367088 2.382069 -1.266819
- | RE_POSITION Moving by -0.112050 0.301632 0.658676
- | RE_POSITION Moving by -0.409760 -1.052094 -0.032505
- | RE_POSITION Moving by -0.398252 -1.885641 -0.381246
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 318.73 PRESS = 0.0
- Etot = -32.7700 EKtot = 35.1529 EPtot = -67.9229
- BOND = 7.7664 ANGLE = 24.4759 DIHED = 31.1391
- 1-4 NB = 7.1789 1-4 EEL = 212.8010 VDWAALS = 1.0553
- EELEC = -352.3394 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.829289 -3.154134 0.513133
- | RE_POSITION Moving by 0.777292 -2.217800 0.116730
- | RE_POSITION Moving by 0.339630 -2.472102 2.952317
- | RE_POSITION Moving by -0.604203 -1.374775 0.401856
- | RE_POSITION Moving by 0.332394 1.285690 -0.455280
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 341.67 PRESS = 0.0
- Etot = -28.5429 EKtot = 37.6830 EPtot = -66.2259
- BOND = 5.8002 ANGLE = 25.0709 DIHED = 35.1967
- 1-4 NB = 7.3551 1-4 EEL = 212.3714 VDWAALS = -3.4166
- EELEC = -348.6035 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.093115 0.604182 2.323930
- | RE_POSITION Moving by 0.005403 1.184497 4.129416
- | RE_POSITION Moving by 2.289518 1.747499 2.871410
- | RE_POSITION Moving by 0.886861 -2.477524 0.623868
- | RE_POSITION Moving by -1.865504 -1.352420 1.407238
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 352.58 PRESS = 0.0
- Etot = -32.7382 EKtot = 38.8862 EPtot = -71.6244
- BOND = 10.2820 ANGLE = 20.0589 DIHED = 30.5599
- 1-4 NB = 8.0411 1-4 EEL = 211.2056 VDWAALS = -2.1334
- EELEC = -349.6385 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.099765 -2.860652 2.018443
- | RE_POSITION Moving by 0.010950 2.120615 0.722801
- | RE_POSITION Moving by -1.284936 1.393242 1.503507
- | RE_POSITION Moving by 1.215836 -0.344865 0.891858
- | RE_POSITION Moving by 0.868896 0.762838 0.780317
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 284.80 PRESS = 0.0
- Etot = -32.9798 EKtot = 31.4099 EPtot = -64.3897
- BOND = 12.0416 ANGLE = 22.9905 DIHED = 34.4939
- 1-4 NB = 8.9959 1-4 EEL = 224.1656 VDWAALS = -3.9043
- EELEC = -363.1729 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.482367 -1.784091 0.431009
- | RE_POSITION Moving by -1.931900 -2.831445 -0.092810
- | RE_POSITION Moving by -0.417800 -0.354826 2.773343
- | RE_POSITION Moving by -0.121602 -2.796686 0.897491
- | RE_POSITION Moving by -0.374894 -1.605292 0.835137
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 219.13 PRESS = 0.0
- Etot = -42.6306 EKtot = 24.1677 EPtot = -66.7983
- BOND = 6.6785 ANGLE = 15.7729 DIHED = 30.8541
- 1-4 NB = 9.1686 1-4 EEL = 215.2235 VDWAALS = 3.9008
- EELEC = -348.3967 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.192710 0.850171 -1.255004
- | RE_POSITION Moving by -1.461592 -0.444125 0.577072
- | RE_POSITION Moving by -1.623740 0.927457 -0.317670
- | RE_POSITION Moving by -0.987306 -2.311169 -2.564854
- | RE_POSITION Moving by 0.937229 -2.353880 -1.506317
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 294.28 PRESS = 0.0
- Etot = -31.1394 EKtot = 32.4557 EPtot = -63.5951
- BOND = 11.7344 ANGLE = 26.6653 DIHED = 31.6045
- 1-4 NB = 7.6408 1-4 EEL = 216.7375 VDWAALS = -0.0245
- EELEC = -357.9531 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.455461 -0.763632 1.662841
- | RE_POSITION Moving by -2.842626 1.064888 -0.008627
- | RE_POSITION Moving by -2.526349 0.612144 -2.284932
- | RE_POSITION Moving by -1.544765 1.027693 -0.021211
- | RE_POSITION Moving by -1.083790 -0.355770 -2.821419
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 284.31 PRESS = 0.0
- Etot = -47.9048 EKtot = 31.3559 EPtot = -79.2607
- BOND = 5.9829 ANGLE = 14.3803 DIHED = 28.8486
- 1-4 NB = 9.7895 1-4 EEL = 217.8021 VDWAALS = -0.0210
- EELEC = -356.0432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.022723 -2.277984 -0.904079
- | RE_POSITION Moving by 0.529087 0.804786 0.607399
- | RE_POSITION Moving by -0.445612 -2.025862 0.400403
- | RE_POSITION Moving by 0.470045 1.775153 -0.605359
- | RE_POSITION Moving by 1.609922 0.852816 -0.906221
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 286.22 PRESS = 0.0
- Etot = -36.0257 EKtot = 31.5673 EPtot = -67.5930
- BOND = 11.1530 ANGLE = 19.7063 DIHED = 26.9771
- 1-4 NB = 8.9001 1-4 EEL = 216.8001 VDWAALS = 5.2221
- EELEC = -356.3516 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.317843 0.884709 1.213470
- | RE_POSITION Moving by 0.461795 -2.498454 2.533904
- | RE_POSITION Moving by -0.449973 -0.827115 3.816787
- | RE_POSITION Moving by -0.681205 0.164698 1.366299
- | RE_POSITION Moving by 1.218094 0.267121 -0.915487
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 236.43 PRESS = 0.0
- Etot = -43.2968 EKtot = 26.0752 EPtot = -69.3720
- BOND = 11.3491 ANGLE = 16.3980 DIHED = 31.3237
- 1-4 NB = 8.3875 1-4 EEL = 216.0846 VDWAALS = -1.5577
- EELEC = -351.3574 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.483261 1.032710 0.767972
- | RE_POSITION Moving by 0.120198 -0.718443 -0.415804
- | RE_POSITION Moving by 2.310061 0.070989 -0.204484
- | RE_POSITION Moving by 1.259344 -0.830556 1.592298
- | RE_POSITION Moving by 0.852156 -2.131062 0.779679
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 261.55 PRESS = 0.0
- Etot = -40.4471 EKtot = 28.8458 EPtot = -69.2929
- BOND = 6.5131 ANGLE = 17.9311 DIHED = 31.3379
- 1-4 NB = 10.4174 1-4 EEL = 213.6384 VDWAALS = 4.7948
- EELEC = -353.9256 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.981737 1.495145 -1.823030
- | RE_POSITION Moving by -0.928064 3.163509 -1.309771
- | RE_POSITION Moving by -2.264001 0.568501 1.251086
- | RE_POSITION Moving by -0.075169 -1.307591 -1.069081
- | RE_POSITION Moving by 0.359161 0.644963 -0.149044
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 298.90 PRESS = 0.0
- Etot = -31.6044 EKtot = 32.9657 EPtot = -64.5701
- BOND = 12.1967 ANGLE = 19.1376 DIHED = 33.0176
- 1-4 NB = 8.1430 1-4 EEL = 215.4123 VDWAALS = 7.0035
- EELEC = -359.4809 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.332132 0.386624 -2.298815
- | RE_POSITION Moving by 3.015379 -1.400327 -0.168535
- | RE_POSITION Moving by 1.462784 -1.709539 1.935897
- | RE_POSITION Moving by 0.443642 -1.678619 0.244939
- | RE_POSITION Moving by -0.699082 -0.003815 0.531604
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 375.06 PRESS = 0.0
- Etot = -19.9754 EKtot = 41.3653 EPtot = -61.3407
- BOND = 11.9548 ANGLE = 32.6272 DIHED = 29.5021
- 1-4 NB = 7.6804 1-4 EEL = 213.7229 VDWAALS = -0.5222
- EELEC = -356.3059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.481028 1.122852 1.084865
- | RE_POSITION Moving by -1.041284 0.180913 1.269880
- | RE_POSITION Moving by 0.311536 3.626455 -0.089650
- | RE_POSITION Moving by -1.060285 1.378803 0.599442
- | RE_POSITION Moving by -3.204247 2.072923 -0.673188
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 328.41 PRESS = 0.0
- Etot = -31.2700 EKtot = 36.2200 EPtot = -67.4899
- BOND = 6.8712 ANGLE = 15.7567 DIHED = 37.4363
- 1-4 NB = 9.2940 1-4 EEL = 218.3830 VDWAALS = 1.8839
- EELEC = -357.1150 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.689155 -2.242338 2.689516
- | RE_POSITION Moving by 1.279700 1.072977 0.445406
- | RE_POSITION Moving by 0.521146 3.398745 -1.421254
- | RE_POSITION Moving by 3.254809 1.491484 -1.411774
- | RE_POSITION Moving by 2.022480 1.425434 -1.400120
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 322.25 PRESS = 0.0
- Etot = -28.3298 EKtot = 35.5407 EPtot = -63.8705
- BOND = 11.7116 ANGLE = 27.0104 DIHED = 34.8014
- 1-4 NB = 7.6181 1-4 EEL = 216.0595 VDWAALS = 3.7395
- EELEC = -364.8110 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.381532 -0.493798 -2.087887
- | RE_POSITION Moving by -1.494046 1.099313 0.676232
- | RE_POSITION Moving by -0.026140 -0.538974 0.903379
- | RE_POSITION Moving by 1.021510 1.420669 -0.782129
- | RE_POSITION Moving by 1.143339 -1.002423 -1.125639
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 354.11 PRESS = 0.0
- Etot = -26.6332 EKtot = 39.0543 EPtot = -65.6874
- BOND = 8.8414 ANGLE = 16.9954 DIHED = 33.0465
- 1-4 NB = 10.1182 1-4 EEL = 216.2733 VDWAALS = -0.9043
- EELEC = -350.0580 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.180689 -1.928857 -1.814019
- | RE_POSITION Moving by -1.216785 -1.093359 1.087206
- | RE_POSITION Moving by 1.568723 -0.177527 2.237523
- | RE_POSITION Moving by -0.018164 -2.078498 -0.355908
- | RE_POSITION Moving by -0.301225 2.060749 0.535463
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 312.40 PRESS = 0.0
- Etot = -31.3703 EKtot = 34.4539 EPtot = -65.8243
- BOND = 8.2794 ANGLE = 20.5903 DIHED = 30.8173
- 1-4 NB = 9.5169 1-4 EEL = 217.2706 VDWAALS = -5.0336
- EELEC = -347.2650 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.333585 0.738796 0.031517
- | RE_POSITION Moving by -1.211555 1.331668 1.750894
- | RE_POSITION Moving by -0.554802 0.853648 -1.982229
- | RE_POSITION Moving by 3.443915 0.544991 -0.002810
- | RE_POSITION Moving by 0.916518 0.141904 1.547637
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 340.07 PRESS = 0.0
- Etot = -35.4356 EKtot = 37.5062 EPtot = -72.9417
- BOND = 5.6639 ANGLE = 20.9204 DIHED = 33.0387
- 1-4 NB = 8.8854 1-4 EEL = 220.2924 VDWAALS = 1.3484
- EELEC = -363.0910 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.622544 -0.420195 0.708510
- | RE_POSITION Moving by -1.121531 0.914291 3.412505
- | RE_POSITION Moving by -1.336543 1.307674 0.908713
- | RE_POSITION Moving by -2.235019 -1.141622 -0.326843
- | RE_POSITION Moving by 0.724915 -0.775484 -1.787115
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 352.18 PRESS = 0.0
- Etot = -32.0232 EKtot = 38.8421 EPtot = -70.8653
- BOND = 8.7309 ANGLE = 12.4304 DIHED = 36.0655
- 1-4 NB = 9.2737 1-4 EEL = 218.0192 VDWAALS = 1.0928
- EELEC = -356.4779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.130337 0.557481 1.819376
- | RE_POSITION Moving by -0.755999 0.768877 0.252739
- | RE_POSITION Moving by 0.754850 1.268321 1.062099
- | RE_POSITION Moving by 0.706982 -1.242288 0.024667
- | RE_POSITION Moving by 0.221401 0.999577 -2.250195
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 335.06 PRESS = 0.0
- Etot = -35.5703 EKtot = 36.9539 EPtot = -72.5242
- BOND = 8.3515 ANGLE = 19.5963 DIHED = 31.0566
- 1-4 NB = 8.7420 1-4 EEL = 218.3405 VDWAALS = -1.5278
- EELEC = -357.0833 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.558677 2.856926 -0.555117
- | RE_POSITION Moving by -0.975614 2.780832 2.021517
- | RE_POSITION Moving by 0.644624 0.532815 0.542838
- | RE_POSITION Moving by 0.864174 0.679678 1.113002
- | RE_POSITION Moving by 1.638889 1.032510 -0.717440
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 349.10 PRESS = 0.0
- Etot = -34.5056 EKtot = 38.5025 EPtot = -73.0081
- BOND = 6.8854 ANGLE = 18.1460 DIHED = 32.1333
- 1-4 NB = 9.7859 1-4 EEL = 219.0575 VDWAALS = -2.4940
- EELEC = -356.5222 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.031327 1.186700 -1.300019
- | RE_POSITION Moving by -2.295896 1.485340 -0.449868
- | RE_POSITION Moving by 3.724738 2.077175 2.800059
- | RE_POSITION Moving by 1.928036 2.537758 1.356846
- | RE_POSITION Moving by -1.590089 -1.627821 2.006374
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 351.27 PRESS = 0.0
- Etot = -28.5120 EKtot = 38.7407 EPtot = -67.2527
- BOND = 7.5330 ANGLE = 23.0002 DIHED = 34.7752
- 1-4 NB = 10.4115 1-4 EEL = 218.3137 VDWAALS = -0.5177
- EELEC = -360.7686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.956970 0.710012 -0.016645
- | RE_POSITION Moving by 1.249578 0.995584 -0.481958
- | RE_POSITION Moving by 1.481548 -1.005072 -0.016554
- | RE_POSITION Moving by 0.300021 0.418991 -0.771400
- | RE_POSITION Moving by 0.895394 0.574394 -0.013595
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 272.82 PRESS = 0.0
- Etot = -33.4639 EKtot = 30.0894 EPtot = -63.5532
- BOND = 11.8004 ANGLE = 24.1711 DIHED = 32.3920
- 1-4 NB = 8.3442 1-4 EEL = 210.4637 VDWAALS = 2.1291
- EELEC = -352.8537 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.649157 1.829894 0.661399
- | RE_POSITION Moving by -0.984697 -1.317489 2.513597
- | RE_POSITION Moving by -0.512345 1.776471 0.483490
- | RE_POSITION Moving by 1.924429 -0.517868 0.297311
- | RE_POSITION Moving by 0.973144 1.030047 -2.699481
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 355.73 PRESS = 0.0
- Etot = -32.1882 EKtot = 39.2331 EPtot = -71.4213
- BOND = 7.2794 ANGLE = 19.6788 DIHED = 33.6444
- 1-4 NB = 7.0578 1-4 EEL = 212.3984 VDWAALS = -1.3058
- EELEC = -350.1743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.138514 1.895749 0.043874
- | RE_POSITION Moving by 0.744200 1.456908 -1.260826
- | RE_POSITION Moving by 2.100790 -2.228317 -2.254414
- | RE_POSITION Moving by 0.821699 -0.989666 -0.135931
- | RE_POSITION Moving by -1.038239 -0.135088 1.734371
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 312.42 PRESS = 0.0
- Etot = -33.0152 EKtot = 34.4570 EPtot = -67.4722
- BOND = 6.1952 ANGLE = 24.5531 DIHED = 33.6843
- 1-4 NB = 8.6730 1-4 EEL = 212.7855 VDWAALS = -2.4979
- EELEC = -350.8654 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.520700 1.598898 1.023787
- | RE_POSITION Moving by -0.625886 1.120609 2.468194
- | RE_POSITION Moving by -1.124233 0.824581 1.631074
- | RE_POSITION Moving by -2.458642 -0.860657 1.725593
- | RE_POSITION Moving by -2.902216 -2.570393 0.986350
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 415.48 PRESS = 0.0
- Etot = -23.3438 EKtot = 45.8229 EPtot = -69.1668
- BOND = 5.5521 ANGLE = 21.1097 DIHED = 29.6815
- 1-4 NB = 10.2223 1-4 EEL = 215.2217 VDWAALS = -2.8597
- EELEC = -348.0943 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.054860 -0.787660 0.940539
- | RE_POSITION Moving by 2.376111 -0.664560 0.104585
- | RE_POSITION Moving by 0.078835 0.515528 -0.465439
- | RE_POSITION Moving by -1.634661 1.225353 -3.539842
- | RE_POSITION Moving by -0.565602 -0.557606 -0.272748
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 236.70 PRESS = 0.0
- Etot = -35.7815 EKtot = 26.1057 EPtot = -61.8872
- BOND = 9.3418 ANGLE = 23.7799 DIHED = 34.3770
- 1-4 NB = 8.8763 1-4 EEL = 216.1997 VDWAALS = 0.3790
- EELEC = -354.8409 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.596681 1.185672 -2.263409
- | RE_POSITION Moving by -0.455700 1.775804 -0.895019
- | RE_POSITION Moving by -1.299827 0.383558 0.536719
- | RE_POSITION Moving by 0.225931 -0.406929 0.196898
- | RE_POSITION Moving by -1.655474 -0.170520 -1.820713
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 351.60 PRESS = 0.0
- Etot = -31.5414 EKtot = 38.7782 EPtot = -70.3196
- BOND = 10.4239 ANGLE = 19.4299 DIHED = 33.4873
- 1-4 NB = 7.9721 1-4 EEL = 210.1867 VDWAALS = -2.1677
- EELEC = -349.6517 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.753976 -0.781168 0.692695
- | RE_POSITION Moving by 1.262378 0.057522 1.631135
- | RE_POSITION Moving by 0.556829 -0.906910 0.013335
- | RE_POSITION Moving by 0.545203 -0.525705 -0.379351
- | RE_POSITION Moving by -0.256569 -1.841378 0.836476
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 274.51 PRESS = 0.0
- Etot = -43.6739 EKtot = 30.2756 EPtot = -73.9495
- BOND = 9.3331 ANGLE = 15.9040 DIHED = 30.1033
- 1-4 NB = 10.1241 1-4 EEL = 212.8243 VDWAALS = -2.0462
- EELEC = -350.1920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.657969 1.595855 -0.195954
- | RE_POSITION Moving by 2.035145 -0.842416 1.700794
- | RE_POSITION Moving by -2.228726 1.154200 1.016516
- | RE_POSITION Moving by -1.230624 0.727480 0.789993
- | RE_POSITION Moving by -1.547427 0.788246 0.016448
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 300.92 PRESS = 0.0
- Etot = -28.6304 EKtot = 33.1877 EPtot = -61.8180
- BOND = 7.4006 ANGLE = 29.0789 DIHED = 28.7322
- 1-4 NB = 8.9540 1-4 EEL = 224.8036 VDWAALS = 0.6296
- EELEC = -361.4169 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.125975 0.472308 -0.648599
- | RE_POSITION Moving by 0.571122 0.086483 0.614646
- | RE_POSITION Moving by -2.564631 -2.078858 -1.555114
- | RE_POSITION Moving by -0.295647 -1.500758 0.371459
- | RE_POSITION Moving by -0.111957 -0.708466 0.798687
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 264.78 PRESS = 0.0
- Etot = -43.9689 EKtot = 29.2026 EPtot = -73.1716
- BOND = 9.2054 ANGLE = 19.0268 DIHED = 33.1303
- 1-4 NB = 8.6029 1-4 EEL = 218.1006 VDWAALS = -3.1129
- EELEC = -358.1246 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.200913 0.456306 0.325351
- | RE_POSITION Moving by -0.174846 -0.249514 -0.499004
- | RE_POSITION Moving by -0.675548 -0.611508 0.310077
- | RE_POSITION Moving by 0.255226 0.419650 0.680876
- | RE_POSITION Moving by 1.711740 -0.028561 -0.376171
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 315.05 PRESS = 0.0
- Etot = -38.9118 EKtot = 34.7463 EPtot = -73.6581
- BOND = 8.5552 ANGLE = 17.3813 DIHED = 31.3255
- 1-4 NB = 8.7749 1-4 EEL = 219.4925 VDWAALS = -0.0082
- EELEC = -359.1794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.254641 -0.303786 2.427784
- | RE_POSITION Moving by -1.241479 -0.872127 -0.947918
- | RE_POSITION Moving by -0.323082 0.060960 -0.751699
- | RE_POSITION Moving by -1.823721 2.669222 -1.592679
- | RE_POSITION Moving by -0.701931 1.083089 0.420566
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 282.24 PRESS = 0.0
- Etot = -39.8992 EKtot = 31.1280 EPtot = -71.0272
- BOND = 9.1046 ANGLE = 21.4085 DIHED = 27.6677
- 1-4 NB = 9.8231 1-4 EEL = 212.4337 VDWAALS = -3.8853
- EELEC = -347.5794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.364498 -0.663722 -1.767983
- | RE_POSITION Moving by -0.549667 -1.231218 -0.863456
- | RE_POSITION Moving by 1.275614 -2.735617 -0.514759
- | RE_POSITION Moving by 0.958501 0.742561 -0.516755
- | RE_POSITION Moving by 0.812917 2.493964 0.650566
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 318.66 PRESS = 0.0
- Etot = -38.3238 EKtot = 35.1443 EPtot = -73.4682
- BOND = 10.4790 ANGLE = 16.3947 DIHED = 30.0923
- 1-4 NB = 10.3768 1-4 EEL = 215.6323 VDWAALS = 2.7246
- EELEC = -359.1679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.94 PRESS = 0.0
- Etot = -36.1926 EKtot = 33.4113 EPtot = -69.6039
- BOND = 8.2301 ANGLE = 20.6008 DIHED = 32.1335
- 1-4 NB = 9.2715 1-4 EEL = 216.8396 VDWAALS = -0.0710
- EELEC = -356.6083 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 40.53 PRESS = 0.0
- Etot = 6.5379 EKtot = 4.4703 EPtot = 4.8346
- BOND = 2.3811 ANGLE = 3.6673 DIHED = 2.8742
- 1-4 NB = 1.2189 1-4 EEL = 3.7202 VDWAALS = 2.5805
- EELEC = 5.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.61% of List )
- | Other 0.11 (99.39% of List )
- | List time 0.11 ( 0.11% of Nonbo)
- | Short_ene time 91.35 (98.55% of Direc)
- | Other 1.34 ( 1.45% of Direc)
- | Direct Ewald time 92.70 (94.21% of Ewald)
- | Force Adjust 0.19 ( 0.19% of Ewald)
- | Virial junk 0.15 ( 0.15% of Ewald)
- | Start synchronizatio 0.10 ( 0.10% of Ewald)
- | Other 5.27 ( 5.36% of Ewald)
- | Ewald time 98.40 (99.51% of Nonbo)
- | IPS excludes 0.06 ( 0.06% of Nonbo)
- | Other 0.31 ( 0.31% of Nonbo)
- | Nonbond force 98.88 (63.54% of Force)
- | Bond/Angle/Dihedral 56.15 (36.08% of Force)
- | Other 0.58 ( 0.37% of Force)
- | Force time 155.61 (81.94% of Runmd)
- | Shake time 2.69 ( 1.42% of Runmd)
- | Verlet update time 31.12 (16.39% of Runmd)
- | Other 0.48 ( 0.25% of Runmd)
- | Runmd Time 189.90 (100.0% of Total)
- | Other 0.06 ( 0.03% of Total)
- | Total time 189.96 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 175
- | Highest istack allocated: 35
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 189.90 Per Step(ms) = 0.19
- | ns/day = 909.97 seconds/ns = 94.95
- | -----------------------------------------------------
- | Job began at 08:32:36.810 on 09/22/2020
- | Setup done at 08:32:36.876 on 09/22/2020
- | Run done at 08:35:46.772 on 09/22/2020
- | wallclock() was called29000238 times
- |3D-RISM memory allocation summary
- |Type Maximum Current
- |Integer 0.00000 GB 0.00000 GB
- |Real 0.00000 GB 0.00000 GB
- |Logical 0.00000 GB 0.00000 GB
- |Character 0.00000 GB 0.00000 GB
- |---------------------------------------
- |Total 0.00000 GB 0.00000 GB
|
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